4-fluoro-2-nitro-6-(trifluoromethyl)aniline

• ChemBase ID: 98218
• Molecular Formular: C7H4F4N2O2
• Molecular Mass: 224.1124728
• Monoisotopic Mass: 224.02089026
• SMILES: FC(c1c(c(cc(c1)F)[N+](=O)[O-])N)(F)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4F4N2O2/c8-3-1-4(7(9,10)11)6(12)5(2-3)13(14)15/h1-2H,12H2
• InChIKey: XOQNQGVENLOUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-nitro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-fluoro-2-nitro-6-(trifluoromethyl)aniline
• Synonyms: 4-Fluoro-2-nitro-6-(trifluoromethyl)aniline; 2-Amino-5-fluoro-3-(trifluoromethyl)nitrobenzene; 2-Amino-5-fluoro-3-nitrobenzotrifluoride 97%

Database IDs

• MDL Number: MFCD03094266
• PubChem SID: 162084670
• PubChem CID: 223097

CALCULATED PROPERTIES

• Acid pKa: 14.097033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7548544
• LogD (pH = 7.4): 2.7548544
• Log P: 2.7548544
• Molar Refractivity: 44.2732 cm^3
• Polarizability: 14.788152 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant