3,5-difluoro-4-(1H-imidazol-1-yl)aniline

• ChemBase ID: 269979
• Molecular Formular: C9H7F2N3
• Molecular Mass: 195.1687864
• Monoisotopic Mass: 195.06080368
• SMILES: c1(n2cncc2)c(cc(cc1F)N)F
• Canonical SMILES: Nc1cc(F)c(c(c1)F)n1cncc1
• InChI: InChI=1S/C9H7F2N3/c10-7-3-6(12)4-8(11)9(7)14-2-1-13-5-14/h1-5H,12H2
• InChIKey: CXNCAQRETIWXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 3,5-difluoro-4-(imidazol-1-yl)aniline
• Synonyms: 3,5-difluoro-4-(1H-imidazol-1-yl)aniline

Database IDs

• MDL Number: MFCD11870469
• PubChem SID: 164325889
• PubChem CID: 50989669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12703298
• LogD (pH = 7.4): 0.7219034
• Log P: 0.7567
• Molar Refractivity: 59.1396 cm^3
• Polarizability: 17.953974 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%