4-[1-(difluoromethyl)-1H-imidazol-2-yl]aniline

• ChemBase ID: 276498
• Molecular Formular: C10H9F2N3
• Molecular Mass: 209.1953664
• Monoisotopic Mass: 209.07645374
• SMILES: n1(c(ncc1)c1ccc(N)cc1)C(F)F
• Canonical SMILES: Nc1ccc(cc1)c1nccn1C(F)F
• InChI: InChI=1S/C10H9F2N3/c11-10(12)15-6-5-14-9(15)7-1-3-8(13)4-2-7/h1-6,10H,13H2
• InChIKey: IVFVIYREGQJGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(difluoromethyl)-1H-imidazol-2-yl]aniline
• IUPAC Traditional name: 4-[1-(difluoromethyl)imidazol-2-yl]aniline
• Synonyms: 4-[1-(difluoromethyl)-1H-imidazol-2-yl]aniline

Database IDs

• MDL Number: MFCD17245639
• PubChem SID: 164332408
• PubChem CID: 54594215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7793446
• LogD (pH = 7.4): 2.1907237
• Log P: 2.2010543
• Molar Refractivity: 63.7204 cm^3
• Polarizability: 19.819115 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): 1.34

Product Information

• Purity: 95%