4-[5-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]aniline

• ChemBase ID: 267725
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: c1(n(nnc1)c1ccc(N)cc1)C(F)(F)F
• Canonical SMILES: FC(c1cnnn1c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)8-5-14-15-16(8)7-3-1-6(13)2-4-7/h1-5H,13H2
• InChIKey: MJKHUEPKVZUTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]aniline
• IUPAC Traditional name: 4-[5-(trifluoromethyl)-1,2,3-triazol-1-yl]aniline
• Synonyms: 4-[5-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]aniline

Database IDs

• MDL Number: MFCD16547630
• PubChem SID: 164323635
• PubChem CID: 47003098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6317279
• LogD (pH = 7.4): 1.646915
• Log P: 1.6471121
• Molar Refractivity: 53.3283 cm^3
• Polarizability: 18.852478 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%