6-(trifluoromethyl)pyridine-2,3-diamine

• ChemBase ID: 803025
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: n1c(c(ccc1C(F)(F)F)N)N
• Canonical SMILES: Nc1ccc(nc1N)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)4-2-1-3(10)5(11)12-4/h1-2H,10H2,(H2,11,12)
• InChIKey: MUAUJMRIVQEHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-2,3-diamine
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-2,3-diamine
• Synonyms: 6-TRIFLUOROMETHYL-PYRIDINE-2,3-DIAMINE

Database IDs

• CAS Number: 683242-79-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94886065
• LogD (pH = 7.4): 0.95578873
• Log P: 0.95587784
• Molar Refractivity: 39.2171 cm^3
• Polarizability: 13.079347 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%