3-nitro-5-(trifluoromethyl)aniline

• ChemBase ID: 100302
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: FC(c1cc(cc(c1)[N+](=O)[O-])N)(F)F
• Canonical SMILES: Nc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2
• InChIKey: LTVWXWWSCLXXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)aniline
• Synonyms: 3-Nitro-5-(trifluoromethyl)aniline; 3-Amino-5-nitrobenzotrifluoride; 3-Nitro-5-(trifluoromethyl)aniline; 3-Amino-5-(Trifluoromethyl)nitrobenzene

Database IDs

• CAS Number: 401-94-5
• MDL Number: MFCD00061229
• PubChem SID: 162086946
• PubChem CID: 2775709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9621449
• LogD (pH = 7.4): 1.9621525
• Log P: 1.9621525
• Molar Refractivity: 43.0526 cm^3
• Polarizability: 14.8216095 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%