2-{[1-benzyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 231077
• Molecular Formular: C17H13F3N2O2S
• Molecular Mass: 366.3575296
• Monoisotopic Mass: 366.06498333
• SMILES: c1(n(c2c(n1)cc(C(F)(F)F)cc2)Cc1ccccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1Cc1ccccc1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2O2S/c18-17(19,20)12-6-7-14-13(8-12)21-16(25-10-15(23)24)22(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)
• InChIKey: VKQUEGRDPVGATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-benzyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-benzyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• Synonyms: (1-Benzyl-5-trifluoromethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03964588
• PubChem SID: 164286987
• PubChem CID: 3745693

CALCULATED PROPERTIES

• Acid pKa: 4.3455667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.214589
• LogD (pH = 7.4): 1.5153588
• Log P: 4.13805
• Molar Refractivity: 88.9159 cm^3
• Polarizability: 34.28392 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.618

Product Information

• Purity: 95%