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

• ChemBase ID: 250181
• Molecular Formular: C14H15F3N2O2S
• Molecular Mass: 332.3413096
• Monoisotopic Mass: 332.08063339
• SMILES: c1(nc2c(n1CCCC)ccc(C(F)(F)F)c2)SCC(=O)O
• Canonical SMILES: CCCCn1c(SCC(=O)O)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2S/c1-2-3-6-19-11-5-4-9(14(15,16)17)7-10(11)18-13(19)22-8-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)
• InChIKey: HKZNNPXOHXDRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-butyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[1-butyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD07343859
• PubChem SID: 164306091
• PubChem CID: 7063825

CALCULATED PROPERTIES

• Acid pKa: 4.361201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8185387
• LogD (pH = 7.4): 1.1185328
• Log P: 3.726294
• Molar Refractivity: 78.1769 cm^3
• Polarizability: 30.281944 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 4.437

Product Information

• Purity: 95%