4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 801909
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: [nH]1nnc(c1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1c[nH]nn1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)7-3-1-6(2-4-7)8-5-13-15-14-8/h1-5H,(H,13,14,15)
• InChIKey: NCZGZQWRTIFQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole
• Synonyms: 4-[4-(TRIFLUOROMETHYL)PHENYL]-1H-1,2,3-TRIAZOLE

CALCULATED PROPERTIES

• Acid pKa: 8.744941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8072317
• LogD (pH = 7.4): 2.7884278
• Log P: 2.8074782
• Molar Refractivity: 48.8403 cm^3
• Polarizability: 18.291016 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%