1-(2-nitroethenyl)-3-(trifluoromethyl)benzene

C9H6F3NO2 — CID 688226

IUPAC1-(2-nitroethenyl)-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-2-7(6-8)4-5-13(14)15/h1-6H
InChIKeyGOKALPUCIXWJLV-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.95
Rot. Bonds2

About 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene

1-(2-nitroethenyl)-3-(trifluoromethyl)benzene (PubChem CID 688226) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-nitroethenyl)-3-(trifluoromethyl)benzene
PubChem CID688226
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name1-(2-nitroethenyl)-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-2-7(6-8)4-5-13(14)15/h1-6H
InChIKeyGOKALPUCIXWJLV-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-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-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
o-Fluoro-beta-nitrostyrene
CID 5383481
1-Methyl-4-(2-nitroethenyl)benzene
CID 286735

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene (CID 688226) is 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene is O=[N+]([O-])C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene?
The InChIKey is GOKALPUCIXWJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-2-7(6-8)4-5-13(14)15/h1-6H.
What are the key properties of 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene?
1-(2-nitroethenyl)-3-(trifluoromethyl)benzene has a molecular weight of 217.15 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 688226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).