1-(4-chloropyridin-3-yl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 815140
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: C(C(F)(F)F)(N)c1cnccc1Cl
• Canonical SMILES: NC(C(F)(F)F)c1cnccc1Cl
• InChI: InChI=1S/C7H6ClF3N2/c8-5-1-2-13-3-4(5)6(12)7(9,10)11/h1-3,6H,12H2
• InChIKey: PGGYGKSJEXQAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-3-yl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(4-chloropyridin-3-yl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(4-chloropyridin-3-yl)-2,2,2-trifluoroethanamine

Database IDs

• CAS Number: 1060809-06-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4669018
• LogD (pH = 7.4): 1.4998138
• Log P: 1.5002499
• Molar Refractivity: 42.2996 cm^3
• Polarizability: 16.020622 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%