2-fluoro-4-nitro-1-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 53701
• Molecular Formular: C8H5F4NO2
• Molecular Mass: 223.1244128
• Monoisotopic Mass: 223.02564129
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])F)CC(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F4NO2/c9-7-3-6(13(14)15)2-1-5(7)4-8(10,11)12/h1-3H,4H2
• InChIKey: AXZQAKMGVDNVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitro-1-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 2-fluoro-4-nitro-1-(2,2,2-trifluoroethyl)benzene
• Synonyms: 2-Fluoro-4-nitro-1-(2,2,2-trifluoroethyl)benzene

Database IDs

• MDL Number: MFCD18384835
• PubChem SID: 162058464
• PubChem CID: 53435087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2040834
• LogD (pH = 7.4): 3.2040834
• Log P: 3.2040834
• Molar Refractivity: 44.0246 cm^3
• Polarizability: 15.297429 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%