5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole

• ChemBase ID: 239599
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: n1nc(n[nH]1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)Cc1n[nH]nn1)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)7-3-1-6(2-4-7)5-8-13-15-16-14-8/h1-4H,5H2,(H,13,14,15,16)
• InChIKey: CGKUXXKMSFJBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole
• Synonyms: 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD00973902
• PubChem SID: 164295509
• PubChem CID: 44721327

CALCULATED PROPERTIES

• Acid pKa: 7.2840314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7868357
• LogD (pH = 7.4): 2.4465084
• Log P: 2.7937179
• Molar Refractivity: 53.3291 cm^3
• Polarizability: 18.034956 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%