2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 239433
• Molecular Formular: C10H7F3N2O3
• Molecular Mass: 260.1693896
• Monoisotopic Mass: 260.04087675
• SMILES: n1(c(=O)[nH]c2c1ccc(C(=O)O)c2)CC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c11-10(12,13)4-15-7-2-1-5(8(16)17)3-6(7)14-9(15)18/h1-3H,4H2,(H,14,18)(H,16,17)
• InChIKey: YFGQCLMSIGFFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11523455
• PubChem SID: 164295343
• PubChem CID: 28398123

CALCULATED PROPERTIES

• Acid pKa: 3.970931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26567808
• LogD (pH = 7.4): -1.3724188
• Log P: 1.803088
• Molar Refractivity: 55.817 cm^3
• Polarizability: 19.47497 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%