[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

C9H6F3NO2 — CID 102227071

IUPAC[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESO=[N+]([O-])/C=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(6-13(14)15)7-4-2-1-3-5-7/h1-6H/b8-6+
InChIKeyVAJYIPZSQAFORY-SOFGYWHQSA-N
MW217.15 g/mol
LogP2.87
Rot. Bonds2

About [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (PubChem CID 102227071) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
PubChem CID102227071
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESO=[N+]([O-])/C=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(6-13(14)15)7-4-2-1-3-5-7/h1-6H/b8-6+
InChIKeyVAJYIPZSQAFORY-SOFGYWHQSA-N
XLogP2.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Beta-Nitrostyrene
CID 7626
beta-nitrostyrene, (E)-
CID 5284459
trans-4-Methyl-beta-nitrostyrene
CID 674135
1-Nitro-2-phenylethane
CID 80208
1-Fluoro-4-((1E)-2-nitroethenyl)benzene
CID 5381680
1-((E)-2-nitroethenyl)-2-(trifluoromethyl)benzene
CID 5393139
trans-2,3,4,5,6-Pentafluoro-beta-nitrostyrene
CID 5796105
1-methyl-2-((E)-2-nitroethenyl)benzene
CID 12623345
1-fluoro-3-[(E)-2-nitroethenyl]benzene
CID 5702506
1-[(1E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
CID 688232
(E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene
CID 688227
[(Z)-2-nitroethenyl]benzene
CID 5462567

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The IUPAC name of [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (CID 102227071) is [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.
What is the SMILES notation for [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The canonical SMILES for [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is O=[N+]([O-])/C=C(\c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The InChIKey is VAJYIPZSQAFORY-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8(6-13(14)15)7-4-2-1-3-5-7/h1-6H/b8-6+.
What are the key properties of [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene has a molecular weight of 217.15 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is sourced from PubChem (CID 102227071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).