[2,6-dichloro-4-(trifluoromethyl)pyridin-3-yl]methanamine

• ChemBase ID: 100445
• Molecular Formular: C7H5Cl2F3N2
• Molecular Mass: 245.0292096
• Monoisotopic Mass: 243.97818819
• SMILES: n1c(c(c(cc1Cl)C(F)(F)F)CN)Cl
• Canonical SMILES: NCc1c(Cl)nc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H5Cl2F3N2/c8-5-1-4(7(10,11)12)3(2-13)6(9)14-5/h1H,2,13H2
• InChIKey: CSDRMDGRPGMSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,6-dichloro-4-(trifluoromethyl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2,6-dichloro-4-(trifluoromethyl)pyridin-3-yl]methanamine
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)pyridine-3-methylamine 95%

Database IDs

• MDL Number: MFCD06212822
• PubChem SID: 162086542
• PubChem CID: 26986130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36568168
• LogD (pH = 7.4): 1.169621
• Log P: 2.407634
• Molar Refractivity: 50.0804 cm^3
• Polarizability: 18.123844 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive