2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 250815
• Molecular Formular: C14H10F2N2OS
• Molecular Mass: 292.3038064
• Monoisotopic Mass: 292.04819039
• SMILES: n1(c(nc2c1cccc2)CC(=O)c1sccc1)C(F)F
• Canonical SMILES: O=C(c1cccs1)Cc1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C14H10F2N2OS/c15-14(16)18-10-5-2-1-4-9(10)17-13(18)8-11(19)12-6-3-7-20-12/h1-7,14H,8H2
• InChIKey: AYIRZVBQLHRDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]-1-(thiophen-2-yl)ethanone
• Synonyms: 2-[1-(difluoromethyl)-1H-benzimidazol-2-yl]-1-thien-2-ylethanone

Database IDs

• MDL Number: MFCD07687994
• PubChem SID: 164306725
• PubChem CID: 7063882

CALCULATED PROPERTIES

• Acid pKa: 10.42865
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.088526
• LogD (pH = 7.4): 4.0917745
• Log P: 4.092352
• Molar Refractivity: 71.3659 cm^3
• Polarizability: 27.922058 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.86

Product Information

• Purity: 95%