[6-chloro-4-(trifluoromethyl)pyridin-2-yl]methanamine

• ChemBase ID: 814172
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: C(N)c1nc(cc(c1)C(F)(F)F)Cl
• Canonical SMILES: NCc1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c8-6-2-4(7(9,10)11)1-5(3-12)13-6/h1-2H,3,12H2
• InChIKey: HCDVODVEQJRQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-chloro-4-(trifluoromethyl)pyridin-2-yl]methanamine
• IUPAC Traditional name: [6-chloro-4-(trifluoromethyl)pyridin-2-yl]methanamine
• Synonyms: (6-chloro-4-(trifluoromethyl)pyridin-2-yl)methanamine

Database IDs

• CAS Number: 862120-77-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.99371195
• LogD (pH = 7.4): 0.6312432
• Log P: 1.6648841
• Molar Refractivity: 43.6921 cm^3
• Polarizability: 16.056591 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%