2-(difluoromethyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 244246
• Molecular Formular: C8H7F2N3
• Molecular Mass: 183.1580864
• Monoisotopic Mass: 183.06080368
• SMILES: n1c([nH]c2c1cc(N)cc2)C(F)F
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(F)F
• InChI: InChI=1S/C8H7F2N3/c9-7(10)8-12-5-2-1-4(11)3-6(5)13-8/h1-3,7H,11H2,(H,12,13)
• InChIKey: UTJQNINOXMUSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(difluoromethyl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-(difluoromethyl)-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD11193511
• PubChem SID: 164300156
• PubChem CID: 28973369

CALCULATED PROPERTIES

• Acid pKa: 11.140374
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7561261
• LogD (pH = 7.4): 0.9647328
• Log P: 0.96831673
• Molar Refractivity: 44.2484 cm^3
• Polarizability: 17.051617 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%