pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 244504
• Molecular Formular: C13H11F3N2
• Molecular Mass: 252.2350496
• Monoisotopic Mass: 252.08743302
• SMILES: C(c1cc(C(c2cnccc2)N)ccc1)(F)(F)F
• Canonical SMILES: NC(c1cccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C13H11F3N2/c14-13(15,16)11-5-1-3-9(7-11)12(17)10-4-2-6-18-8-10/h1-8,12H,17H2
• InChIKey: UXJHXOOPEBTWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine
• Synonyms: pyridin-3-yl[3-(trifluoromethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11149237
• PubChem SID: 164300414
• PubChem CID: 43825637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23318134
• LogD (pH = 7.4): 1.3017055
• Log P: 2.5434306
• Molar Refractivity: 62.631 cm^3
• Polarizability: 23.383438 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%