(pyridin-2-ylmethyl)(2,2,2-trifluoroethyl)amine

• ChemBase ID: 117996
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(F)(F)(F)CNCc1ncccc1
• Canonical SMILES: FC(CNCc1ccccn1)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)6-12-5-7-3-1-2-4-13-7/h1-4,12H,5-6H2
• InChIKey: SCCQJSCOVJLKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-2-ylmethyl)(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: (pyridin-2-ylmethyl)(2,2,2-trifluoroethyl)amine
• Synonyms: (pyridin-2-ylmethyl)(2,2,2-trifluoroethyl)amine

Database IDs

• MDL Number: MFCD09939706
• PubChem SID: 162089517
• PubChem CID: 23077766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3260363
• LogD (pH = 7.4): 1.3501735
• Log P: 1.3504903
• Molar Refractivity: 42.077 cm^3
• Polarizability: 15.807359 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.17876

Product Information

• Purity: 95+%