1-[4-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 66379
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: N1(CCC(CC1)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)9-1-3-10(4-2-9)16-7-5-11(17)6-8-16/h1-4,11,17H,5-8H2
• InChIKey: KKEZLXOOIIFZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-(4-Trifluoromethylphenyl)piperidin-4-ol

Database IDs

• CAS Number: 681508-70-3
• MDL Number: MFCD05864752
• PubChem SID: 162032117
• PubChem CID: 22097674

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2427158
• LogD (pH = 7.4): 2.276746
• Log P: 2.2771978
• Molar Refractivity: 60.1846 cm^3
• Polarizability: 21.68291 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%