1-benzyl-4-(trifluoromethyl)piperidin-4-ol

• ChemBase ID: 282116
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: C(C1(CCN(CC1)Cc1ccccc1)O)(F)(F)F
• Canonical SMILES: FC(C1(O)CCN(CC1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)12(18)6-8-17(9-7-12)10-11-4-2-1-3-5-11/h1-5,18H,6-10H2
• InChIKey: BROXBGWEKOTEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(trifluoromethyl)piperidin-4-ol
• IUPAC Traditional name: 1-benzyl-4-(trifluoromethyl)piperidin-4-ol
• Synonyms: 1-benzyl-4-(trifluoromethyl)piperidin-4-ol

Database IDs

• MDL Number: MFCD16432475
• PubChem SID: 180667647
• PubChem CID: 23003702

CALCULATED PROPERTIES

• Acid pKa: 11.17258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20800565
• LogD (pH = 7.4): 1.5321255
• Log P: 2.111567
• Molar Refractivity: 63.6647 cm^3
• Polarizability: 23.8627 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%