2-{5-[4-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetic acid

• ChemBase ID: 100721
• Molecular Formular: C10H7F3N4O2
• Molecular Mass: 272.1833896
• Monoisotopic Mass: 272.05211014
• SMILES: n1(nnc(n1)c1ccc(cc1)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N4O2/c11-10(12,13)7-3-1-6(2-4-7)9-14-16-17(15-9)5-8(18)19/h1-4H,5H2,(H,18,19)
• InChIKey: NAQXZBNPFBYTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetic acid
• IUPAC Traditional name: {5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl}acetic acid
• Synonyms: 5-[4-(Trifluoromethyl)phenyl]-2H-tetrazole-2-acetic acid

Database IDs

• MDL Number: MFCD00268842
• PubChem SID: 162087757
• PubChem CID: 1509031

CALCULATED PROPERTIES

• Acid pKa: 3.3814971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.485818
• LogD (pH = 7.4): -0.8599024
• Log P: 2.5932238
• Molar Refractivity: 80.6945 cm^3
• Polarizability: 21.263224 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant