3-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]propanoic acid

• ChemBase ID: 30031
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: c1(n(c2c(n1)cccc2)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCn1c2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c12-11(13,14)10-15-7-3-1-2-4-8(7)16(10)6-5-9(17)18/h1-4H,5-6H2,(H,17,18)
• InChIKey: AJIMSSWHMBCANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]propanoic acid
• Synonyms: 3-(2-Trifluoromethyl-benzoimidazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD01017154
• PubChem SID: 160993338
• PubChem CID: 693346

CALCULATED PROPERTIES

• Acid pKa: 4.1652813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0742059
• LogD (pH = 7.4): -0.62154555
• Log P: 2.235833
• Molar Refractivity: 56.1001 cm^3
• Polarizability: 21.866325 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false