4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 16385
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: C1(c2ccc(cc2)C(F)(F)F)(CCNCC1)O
• Canonical SMILES: FC(c1ccc(cc1)C1(O)CCNCC1)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)10-3-1-9(2-4-10)11(17)5-7-16-8-6-11/h1-4,16-17H,5-8H2
• InChIKey: KZZLCYKEVNALMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 4-(4-Trifluoromethyl-phenyl)-piperidin-4-ol

Database IDs

• CAS Number: 39757-71-6
• MDL Number: MFCD08146665
• PubChem SID: 160979692
• PubChem CID: 15292605

CALCULATED PROPERTIES

• Acid pKa: 13.9715395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5034289
• LogD (pH = 7.4): -0.32323527
• Log P: 1.6512715
• Molar Refractivity: 58.8936 cm^3
• Polarizability: 22.028955 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false