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
- Fluoxetine 4-Trifluoromethylphenol
- 4-Trifluoromethylphenol Hippuric acid
- Fluoxetine Norfluoxetine
- Norfluoxetine Norfluoxetine glucuronide
- Norfluoxetine Norfluoxetine alcohol
- Norfluoxetine alcohol Norfluoxetine acid
- Norfluoxetine 4-Trifluoromethylphenol
- 4-Trifluoromethylphenol Hippuric acid
- Fluoxetine 4-Trifluoromethylphenol
- 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) - External Links
- Human Metabolome Database
- HMDB0014023
- ChemSpider
- 61191
- ChEBI
- 42578
- ChEMBL
- CHEMBL539165
- ZINC
- ZINC000001847459
- PDBe Ligand
- FCR
- 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