2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethan-1-amine

• ChemBase ID: 269764
• Molecular Formular: C12H13F2N3
• Molecular Mass: 237.2485264
• Monoisotopic Mass: 237.10775387
• SMILES: n1(c(CC(c2ccccc2)N)ncc1)C(F)F
• Canonical SMILES: NC(c1ccccc1)Cc1nccn1C(F)F
• InChI: InChI=1S/C12H13F2N3/c13-12(14)17-7-6-16-11(17)8-10(15)9-4-2-1-3-5-9/h1-7,10,12H,8,15H2
• InChIKey: KXVWBHWBHHBOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethan-1-amine
• IUPAC Traditional name: 2-[1-(difluoromethyl)imidazol-2-yl]-1-phenylethanamine
• Synonyms: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]-1-phenylethan-1-amine

Database IDs

• MDL Number: MFCD16990685
• PubChem SID: 164325674
• PubChem CID: 50989612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2986315
• LogD (pH = 7.4): 0.11528889
• Log P: 2.2253978
• Molar Refractivity: 60.701 cm^3
• Polarizability: 23.13105 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.882

Product Information

• Purity: 95%