1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase ID: 22064
• Molecular Formular: C11H12ClF3N2O
• Molecular Mass: 280.6739896
• Monoisotopic Mass: 280.05902535
• SMILES: c1(cnc(c(c1)Cl)N1CCC(CC1)O)C(F)(F)F
• Canonical SMILES: OC1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N2O/c12-9-5-7(11(13,14)15)6-16-10(9)17-3-1-8(18)2-4-17/h5-6,8,18H,1-4H2
• InChIKey: QFDHQYSCNBOECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-3-piperidine-4-ol

Database IDs

• MDL Number: MFCD00202495
• PubChem SID: 160985371
• PubChem CID: 1486943

CALCULATED PROPERTIES

• Acid pKa: 15.177713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2534113
• LogD (pH = 7.4): 2.2579691
• Log P: 2.2580276
• Molar Refractivity: 63.146 cm^3
• Polarizability: 22.885426 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false