4-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]aniline

• ChemBase ID: 252570
• Molecular Formular: C14H11F2N3
• Molecular Mass: 259.2540464
• Monoisotopic Mass: 259.09210381
• SMILES: n1(c(nc2c1cccc2)c1ccc(N)cc1)C(F)F
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C14H11F2N3/c15-14(16)19-12-4-2-1-3-11(12)18-13(19)9-5-7-10(17)8-6-9/h1-8,14H,17H2
• InChIKey: MEPTYJREZOCIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]aniline
• IUPAC Traditional name: 4-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]aniline
• Synonyms: 4-[1-(difluoromethyl)-1H-benzimidazol-2-yl]aniline

Database IDs

• MDL Number: MFCD08444403
• PubChem SID: 164308480
• PubChem CID: 16227300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.542084
• LogD (pH = 7.4): 3.6049206
• Log P: 3.6057825
• Molar Refractivity: 79.6761 cm^3
• Polarizability: 27.248867 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.934

Product Information

• Purity: 95%