Identification
- Generic Name
- 4-(trifluoromethyl)phenol
- DrugBank Accession Number
- DB03610
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(trifluoromethyl)phenol (DB03610)
- Weight
- Average: 162.1092
Monoisotopic: 162.029249397 - Chemical Formula
- C7H5F3O
- Synonyms
- 4-hydroxybenzotrifluoride
- 4-trifluoromethylphenol
- α,α,α-trifluoro-p-cresol
- External IDs
- SR-1C13
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- 1-hydroxy-2-unsubstituted benzenoid / Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organofluoride / Organohalogen compound / Organooxygen compound / Phenol
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- phenols, (trifluoromethyl)benzenes (CHEBI:42578)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- G8PMO13PO4
- CAS number
- 402-45-9
- 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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0014023
- PubChem Compound
- 67874
- PubChem Substance
- 46507301
- ChemSpider
- 61191
- ChEBI
- 42578
- ChEMBL
- CHEMBL539165
- ZINC
- ZINC000001847459
- PDBe Ligand
- FCR
- PDB Entries
- 1e0y / 1e8g
Clinical Trials
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
Property Value Source Water Solubility 5.06 mg/mL ALOGPS logP 2.65 ALOGPS logP 2.55 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 9.39 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 34.01 m3·mol-1 Chemaxon Polarizability 12.23 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9695 Caco-2 permeable + 0.8351 P-glycoprotein substrate Non-substrate 0.8196 P-glycoprotein inhibitor I Non-inhibitor 0.9623 P-glycoprotein inhibitor II Non-inhibitor 0.9643 Renal organic cation transporter Non-inhibitor 0.8931 CYP450 2C9 substrate Non-substrate 0.8147 CYP450 2D6 substrate Non-substrate 0.8429 CYP450 3A4 substrate Non-substrate 0.6924 CYP450 1A2 substrate Inhibitor 0.541 CYP450 2C9 inhibitor Non-inhibitor 0.8181 CYP450 2D6 inhibitor Non-inhibitor 0.9415 CYP450 2C19 inhibitor Non-inhibitor 0.5502 CYP450 3A4 inhibitor Non-inhibitor 0.8232 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8932 Ames test Non AMES toxic 0.9293 Carcinogenicity Non-carcinogens 0.7055 Biodegradation Not ready biodegradable 0.9211 Rat acute toxicity 2.0607 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9253 hERG inhibition (predictor II) Non-inhibitor 0.907
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 120.0795883 predictedDarkChem Lite v0.1.0 [M-H]- 133.16245 predictedDeepCCS 1.0 (2019) [M-H]- 120.0795883 predictedDarkChem Lite v0.1.0 [M-H]- 133.16245 predictedDeepCCS 1.0 (2019) [M+H]+ 121.2228883 predictedDarkChem Lite v0.1.0 [M+H]+ 135.49945 predictedDeepCCS 1.0 (2019) [M+H]+ 121.2228883 predictedDarkChem Lite v0.1.0 [M+H]+ 135.49945 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.1675883 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.39705 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.1675883 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.39705 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52