2-[6-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 19301
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: c1(n(c2c(n1)ccc(c2)C)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1c(nc2c1cc(C)cc2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-6-2-3-7-8(4-6)16(5-9(17)18)10(15-7)11(12,13)14/h2-4H,5H2,1H3,(H,17,18)
• InChIKey: BTGYQHFVUWQYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [6-methyl-2-(trifluoromethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: (6-Methyl-2-trifluoromethyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD08688409
• PubChem SID: 160982608
• PubChem CID: 18525364

CALCULATED PROPERTIES

• Acid pKa: 3.9503272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.107924
• LogD (pH = 7.4): -0.49144495
• Log P: 2.4332905
• Molar Refractivity: 56.4419 cm^3
• Polarizability: 21.795189 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false