1-[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-one

• ChemBase ID: 238908
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: c1(nc2c(n1C)ccc(C(F)(F)F)c2)C(=O)C
• Canonical SMILES: CC(=O)c1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O/c1-6(17)10-15-8-5-7(11(12,13)14)3-4-9(8)16(10)2/h3-5H,1-2H3
• InChIKey: RFOMHEPQLKQTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]ethanone
• Synonyms: 1-[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-one

Database IDs

• MDL Number: MFCD19288830
• PubChem SID: 164294818
• PubChem CID: 54772660

CALCULATED PROPERTIES

• Acid pKa: 15.29447
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2953415
• LogD (pH = 7.4): 2.2962098
• Log P: 2.296221
• Molar Refractivity: 55.7189 cm^3
• Polarizability: 21.239305 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.684

Product Information

• Purity: 95%