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

• ChemBase ID: 257887
• Molecular Formular: C11H14F3N3
• Molecular Mass: 245.2441696
• Monoisotopic Mass: 245.11398212
• SMILES: C(c1cnc(N2CCC(CC2)N)cc1)(F)(F)F
• Canonical SMILES: NC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3/c12-11(13,14)8-1-2-10(16-7-8)17-5-3-9(15)4-6-17/h1-2,7,9H,3-6,15H2
• InChIKey: DAVHQAOEZPKBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06616813
• PubChem SID: 164313797
• PubChem CID: 4778234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6654079
• LogD (pH = 7.4): -0.9412532
• Log P: 1.547101
• Molar Refractivity: 59.9987 cm^3
• Polarizability: 21.69147 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%