3,4,5-trifluoro-2-nitroaniline

• ChemBase ID: 98127
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: Nc1c(c(c(c(c1)F)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)cc(c(c1F)F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-2-1-3(10)6(11(12)13)5(9)4(2)8/h1H,10H2
• InChIKey: AZHUGULFZXJYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluoro-2-nitroaniline
• IUPAC Traditional name: 3,4,5-trifluoro-2-nitroaniline
• Synonyms: 6-Amino-2,3,4-trifluoronitrobenzene; 2-Nitro-3,4,5-trifluoroaniline

Database IDs

• MDL Number: MFCD20036244
• PubChem SID: 162084588
• PubChem CID: 21701080

CALCULATED PROPERTIES

• Acid pKa: 14.630623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1624098
• LogD (pH = 7.4): 2.1624098
• Log P: 2.1624098
• Molar Refractivity: 38.7323 cm^3
• Polarizability: 12.989643 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold