1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 266313
• Molecular Formular: C10H5F4N3O2
• Molecular Mass: 275.1592128
• Monoisotopic Mass: 275.0317893
• SMILES: n1(c(c(nn1)C(=O)O)C(F)(F)F)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nnc(c1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H5F4N3O2/c11-5-3-1-2-4-6(5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19)
• InChIKey: RVQMJWLWOIXXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-5-(trifluoromethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16547523
• PubChem SID: 164322223
• PubChem CID: 47002668

CALCULATED PROPERTIES

• Acid pKa: 2.8866267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09743572
• LogD (pH = 7.4): -0.8244306
• Log P: 2.6621733
• Molar Refractivity: 55.7285 cm^3
• Polarizability: 20.133827 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%