2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine

• ChemBase ID: 93878
• Molecular Formular: C7H8F3N3
• Molecular Mass: 191.1537296
• Monoisotopic Mass: 191.06703193
• SMILES: n1c(c(cc(c1)C(F)(F)F)N)NC
• Canonical SMILES: CNc1ncc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c1-12-6-5(11)2-4(3-13-6)7(8,9)10/h2-3H,11H2,1H3,(H,12,13)
• InChIKey: RLRUNZFXEAZVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-methyl-5-(trifluoromethyl)pyridine-2,3-diamine
• Synonyms: 3-Amino-2-(methylamino)-5-(trifluoromethyl)pyridine; N2-Methyl-5-(trifluoromethyl)pyridine-2,3-diamine

Database IDs

• CAS Number: 172648-55-4
• MDL Number: MFCD00068119
• PubChem SID: 162080533
• PubChem CID: 2735930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34155473
• LogD (pH = 7.4): 0.857774
• Log P: 0.8717316
• Molar Refractivity: 45.0825 cm^3
• Polarizability: 14.85071 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: Harmful/Store under Argon