1-(2-nitroprop-1-en-1-yl)-2-(trifluoromethyl)benzene

• ChemBase ID: 248295
• Molecular Formular: C10H8F3NO2
• Molecular Mass: 231.1712296
• Monoisotopic Mass: 231.05071316
• SMILES: [N+](=O)(/C(=C/c1c(C(F)(F)F)cccc1)/C)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1ccccc1C(F)(F)F)/C
• InChI: InChI=1S/C10H8F3NO2/c1-7(14(15)16)6-8-4-2-3-5-9(8)10(11,12)13/h2-6H,1H3
• InChIKey: ZGTFTHNTJHWLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitroprop-1-en-1-yl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-nitroprop-1-en-1-yl)-2-(trifluoromethyl)benzene
• Synonyms: 1-(2-nitroprop-1-en-1-yl)-2-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD01317566
• PubChem SID: 164304205
• PubChem CID: 25067334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0775359
• LogD (pH = 7.4): 3.0775359
• Log P: 3.0775359
• Molar Refractivity: 53.8411 cm^3
• Polarizability: 18.821861 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.411

Product Information

• Purity: 95%