3,4,5-trifluoro-N-methyl-2-nitroaniline

• ChemBase ID: 98123
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: N(c1c(c(c(c(c1)F)F)F)[N+](=O)[O-])C
• Canonical SMILES: CNc1cc(F)c(c(c1[N+](=O)[O-])F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-11-4-2-3(8)5(9)6(10)7(4)12(13)14/h2,11H,1H3
• InChIKey: WZQPNRSDHWCMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluoro-N-methyl-2-nitroaniline
• IUPAC Traditional name: 3,4,5-trifluoro-N-methyl-2-nitroaniline
• Synonyms: 6-(Methylamino)-2,3,4-trifluoronitrobenzene; N-Methyl-2-nitro-3,4,5-trifluoroaniline

Database IDs

• PubChem SID: 162105052
• PubChem CID: 71300096

CALCULATED PROPERTIES

• Acid pKa: 14.767848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.464114
• LogD (pH = 7.4): 2.464114
• Log P: 2.464114
• Molar Refractivity: 44.2257 cm^3
• Polarizability: 14.742383 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold