2-fluoro-4-(4-methyl-1H-1,2,3-triazol-1-yl)aniline

• ChemBase ID: 61896
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: n1n(cc(n1)C)c1cc(c(cc1)N)F
• Canonical SMILES: Cc1nnn(c1)c1ccc(c(c1)F)N
• InChI: InChI=1S/C9H9FN4/c1-6-5-14(13-12-6)7-2-3-9(11)8(10)4-7/h2-5H,11H2,1H3
• InChIKey: AVBBVLZILINETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(4-methyl-1H-1,2,3-triazol-1-yl)aniline
• IUPAC Traditional name: 2-fluoro-4-(4-methyl-1,2,3-triazol-1-yl)aniline
• Synonyms: 2-Fluoro-4-(4-methyl-1H-1,2,3-triazol-1-yl)aniline

Database IDs

• MDL Number: MFCD20921599
• PubChem SID: 162027635
• PubChem CID: 66545207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.122265
• LogD (pH = 7.4): 1.1233212
• Log P: 1.1233346
• Molar Refractivity: 52.285 cm^3
• Polarizability: 19.107546 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 146 °C; 145-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%