6-(trifluoromethyl)pyridine-3,4-diamine

• ChemBase ID: 814667
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: n1cc(c(cc1C(F)(F)F)N)N
• Canonical SMILES: Nc1cnc(cc1N)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)5-1-3(10)4(11)2-12-5/h1-2H,11H2,(H2,10,12)
• InChIKey: ZXYMLNXDEYTMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3,4-diamine
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3,4-diamine
• Synonyms: 6-(trifluoromethyl)pyridine-3,4-diamine

Database IDs

• CAS Number: 438564-37-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.076594196
• LogD (pH = 7.4): 0.3513737
• Log P: 0.36142027
• Molar Refractivity: 38.9036 cm^3
• Polarizability: 13.075925 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%