2,3,5-trifluoro-6-nitroaniline

• ChemBase ID: 99053
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: Nc1c(c(cc(c1F)F)F)[N+](=O)[O-]
• Canonical SMILES: Fc1c(F)cc(c(c1N)[N+](=O)[O-])F
• InChI: InChI=1S/C6H3F3N2O2/c7-2-1-3(8)6(11(12)13)5(10)4(2)9/h1H,10H2
• InChIKey: BQQVOARSGADABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluoro-6-nitroaniline
• IUPAC Traditional name: 2,3,5-trifluoro-6-nitroaniline
• Synonyms: 2-Nitro-3,5,6-trifluoroaniline 97%

Database IDs

• MDL Number: MFCD00971838
• PubChem SID: 162085350
• PubChem CID: 223085

CALCULATED PROPERTIES

• Acid pKa: 11.403433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1624093
• LogD (pH = 7.4): 2.1623693
• Log P: 2.1624098
• Molar Refractivity: 38.7323 cm^3
• Polarizability: 12.992911 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant