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

• ChemBase ID: 22078
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: c1(cnc(cc1)N1CCC(CC1)O)C(F)(F)F
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)8-1-2-10(15-7-8)16-5-3-9(17)4-6-16/h1-2,7,9,17H,3-6H2
• InChIKey: DLAYRTOUIFQCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01471615
• PubChem SID: 160985385
• PubChem CID: 21897605

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4611406
• LogD (pH = 7.4): 1.6508803
• Log P: 1.6539829
• Molar Refractivity: 58.3412 cm^3
• Polarizability: 20.877573 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false