{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase ID: 803123
• Molecular Formular: C10H9F3N4
• Molecular Mass: 242.2004696
• Monoisotopic Mass: 242.07793097
• SMILES: C(N)c1nnn(c1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1nnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c11-10(12,13)7-2-1-3-9(4-7)17-6-8(5-14)15-16-17/h1-4,6H,5,14H2
• InChIKey: PVKCDYZIHVKASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: 1-(1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-1,2,3-TRIAZOL-4-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7807286
• LogD (pH = 7.4): 0.8907655
• Log P: 1.7632773
• Molar Refractivity: 56.7016 cm^3
• Polarizability: 21.001669 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%