{1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol

• ChemBase ID: 276031
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: C(c1ccc(C2N(CCCC2CO)C)cc1)(F)(F)F
• Canonical SMILES: OCC1CCCN(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H18F3NO/c1-18-8-2-3-11(9-19)13(18)10-4-6-12(7-5-10)14(15,16)17/h4-7,11,13,19H,2-3,8-9H2,1H3
• InChIKey: XQZHTFMWFSPRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol
• Synonyms: {1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol

Database IDs

• MDL Number: MFCD19382014
• PubChem SID: 164331941
• PubChem CID: 54593977

CALCULATED PROPERTIES

• Acid pKa: 15.410921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46079427
• LogD (pH = 7.4): 1.186393
• Log P: 2.672475
• Molar Refractivity: 68.6881 cm^3
• Polarizability: 25.66375 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%