4-(trifluoromethyl)phenol

Identification

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Name
4-(trifluoromethyl)phenol
Accession Number
DB03610  (EXPT01405)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 4-hydroxybenzotrifluoride
  • 4-trifluoromethylphenol
  • α,α,α-trifluoro-p-cresol
External IDs
SR-1C13
Categories
UNII
Not Available
CAS number
402-45-9
Weight
Average: 162.1092
Monoisotopic: 162.029249397
Chemical Formula
C7H5F3O
InChI Key
BAYGVMXZJBFEMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
IUPAC Name
4-(trifluoromethyl)phenol
SMILES
OC1=CC=C(C=C1)C(F)(F)F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0014023
PubChem Compound
67874
PubChem Substance
46507301
ChemSpider
61191
ChEBI
42578
ChEMBL
CHEMBL539165
HET
FCR
PDB Entries
1e0y / 1e8g

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.06 mg/mLALOGPS
logP2.65ALOGPS
logP2.55ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.01 m3·mol-1ChemAxon
Polarizability12.23 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9695
Caco-2 permeable+0.8351
P-glycoprotein substrateNon-substrate0.8196
P-glycoprotein inhibitor INon-inhibitor0.9623
P-glycoprotein inhibitor IINon-inhibitor0.9643
Renal organic cation transporterNon-inhibitor0.8931
CYP450 2C9 substrateNon-substrate0.8147
CYP450 2D6 substrateNon-substrate0.8429
CYP450 3A4 substrateNon-substrate0.6924
CYP450 1A2 substrateInhibitor0.541
CYP450 2C9 inhibitorNon-inhibitor0.8181
CYP450 2D6 inhibitorNon-inhibitor0.9415
CYP450 2C19 inhibitorNon-inhibitor0.5502
CYP450 3A4 inhibitorNon-inhibitor0.8232
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8932
Ames testNon AMES toxic0.9293
CarcinogenicityNon-carcinogens0.7055
BiodegradationNot ready biodegradable0.9211
Rat acute toxicity2.0607 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9253
hERG inhibition (predictor II)Non-inhibitor0.907
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-03di-3900000000-339a9867b26e7746d618
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0900000000-7cfe3e4d071b8df012cc
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0900000000-d3e7706036b9963ac162
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00di-0900000000-a536d91f645e53f23afa
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-35560d0bccacf0ffd839
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-f580eb5c01ab9ddb2bb1
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-b4d77ce106c256eb8df4
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-69c3b8e6eb2a307a1db8
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-7151172fbe144e973697
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03k9-0900000000-14fe650cfca3e3d760a5
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-00di-2900000000-04df9943cb2057eddafa
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-2929e9d9d1060925020d
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-2929e9d9d1060925020d
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-52ffec6a046f298ea507
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03di-0900000000-3c4094b0808488e5276f
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-03k9-0900000000-efb307ad1e7e2eff56cc
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-00di-1900000000-f052abaa52b1920f05c4

Taxonomy

Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Trifluoromethylbenzene / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Organofluoride / Organohalogen compound / Alkyl halide / Alkyl fluoride
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, (trifluoromethyl)benzenes (CHEBI:42578)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:37