Metabolite 4-Trifluoromethylphenol

Name
4-Trifluoromethylphenol
Description
Not Available
Structure
Synonyms
4-(trifluoromethyl)phenol / alpha,alpha,alpha-Trifluoro-p-cresol / para-Trifluoromethylphenol
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
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03dl-1900000000-feaea541b75360aeb47e
GC-MS Spectrum - EI-BGC-MSsplash10-03di-3900000000-339a9867b26e7746d618
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-b6dc2f87c01a1f659d72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-9312ac3202eb3c1e0fcd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-af7250915c93b5db2b57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0900000000-02f2af1a71b72e08720e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pvi-4900000000-69ff0414c9c654d82bad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-1900000000-59e88e68da2691e8c8d7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-b6dc2f87c01a1f659d72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-9312ac3202eb3c1e0fcd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0900000000-02f2af1a71b72e08720e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-af7250915c93b5db2b57
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pvi-4900000000-69ff0414c9c654d82bad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-1900000000-59e88e68da2691e8c8d7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-120.0795883
predicted
DarkChem Lite v0.1.0
[M-H]-133.16245
predicted
DeepCCS 1.0 (2019)
[M-H]-120.0795883
predicted
DarkChem Lite v0.1.0
[M-H]-133.16245
predicted
DeepCCS 1.0 (2019)
[M+H]+121.2228883
predicted
DarkChem Lite v0.1.0
[M+H]+135.49945
predicted
DeepCCS 1.0 (2019)
[M+H]+121.2228883
predicted
DarkChem Lite v0.1.0
[M+H]+135.49945
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.1675883
predicted
DarkChem Lite v0.1.0
[M+Na]+143.39705
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.1675883
predicted
DarkChem Lite v0.1.0
[M+Na]+143.39705
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014023
ChemSpider
61191
ChEBI
42578
ChEMBL
CHEMBL539165
ZINC
ZINC000001847459
PDBe Ligand
FCR
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