1-methyl-3-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 180225
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: [N+](=O)(c1cc(C(F)(F)F)cc(c1)C)[O-]
• Canonical SMILES: Cc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F3NO2/c1-5-2-6(8(9,10)11)4-7(3-5)12(13)14/h2-4H,1H3
• InChIKey: AVWBWIZTGVJIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 3-methyl-5-trifluoromethylnitrobenzene

Database IDs

• CAS Number: 96783-80-1
• PubChem SID: 164236135
• PubChem CID: 13455433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3044999
• LogD (pH = 7.4): 3.3044999
• Log P: 3.3044999
• Molar Refractivity: 44.3976 cm^3
• Polarizability: 15.34399 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true