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

• ChemBase ID: 813693
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: C(N)c1cc(ncc1Cl)C(F)(F)F
• Canonical SMILES: NCc1cc(ncc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c8-5-3-13-6(7(9,10)11)1-4(5)2-12/h1,3H,2,12H2
• InChIKey: ITVHGFZXDGTVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(trifluoromethyl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [5-chloro-2-(trifluoromethyl)pyridin-4-yl]methanamine
• Synonyms: (5-chloro-2-(trifluoromethyl)pyridin-4-yl)methanamine

Database IDs

• CAS Number: 1060810-32-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.122841
• LogD (pH = 7.4): 0.26702455
• Log P: 1.7490853
• Molar Refractivity: 42.781 cm^3
• Polarizability: 16.020384 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%