[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 803118
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: C(N)c1nnn(c1)c1ccc(cc1)F
• Canonical SMILES: NCc1nnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C9H9FN4/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5,11H2
• InChIKey: UCAULDHLEZUWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(4-fluorophenyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-(4-FLUOROPHENYL)-1H-1,2,3-TRIAZOL-4-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5158807
• LogD (pH = 7.4): 0.15561186
• Log P: 1.0281308
• Molar Refractivity: 50.9443 cm^3
• Polarizability: 19.553068 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%