5-nitro-2-(trifluoromethyl)aniline

• ChemBase ID: 98215
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: FC(c1c(cc(cc1)[N+](=O)[O-])N)(F)F
• Canonical SMILES: Nc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-2-1-4(12(13)14)3-6(5)11/h1-3H,11H2
• InChIKey: LGHXDTHJGNCRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 5-nitro-2-(trifluoromethyl)aniline
• Synonyms: 5-Nitro-2-(trifluoromethyl)aniline; 2-Amino-4-nitrobenzotrifluoride 97%

Database IDs

• MDL Number: MFCD03094261
• PubChem SID: 162084667
• PubChem CID: 2737719

CALCULATED PROPERTIES

• Acid pKa: 18.315893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9621503
• LogD (pH = 7.4): 1.9621525
• Log P: 1.9621525
• Molar Refractivity: 44.0568 cm^3
• Polarizability: 14.822238 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant