1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene

C9H6F3NO2 — CID 5393139

IUPAC1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8-4-2-1-3-7(8)5-6-13(14)15/h1-6H/b6-5+
InChIKeyCAXVHMDVSKVTID-AATRIKPKSA-N
MW217.15 g/mol
LogP2.95
Rot. Bonds2

About 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene

1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene (PubChem CID 5393139) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene
PubChem CID5393139
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8-4-2-1-3-7(8)5-6-13(14)15/h1-6H/b6-5+
InChIKeyCAXVHMDVSKVTID-AATRIKPKSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene (CID 5393139) is 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene is O=[N+]([O-])/C=C/c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene?
The InChIKey is CAXVHMDVSKVTID-AATRIKPKSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8-4-2-1-3-7(8)5-6-13(14)15/h1-6H/b6-5+.
What are the key properties of 1-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene?
1-[(E)-2-nitroethenyl]-2-(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-[(E)-2-nitroethenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 5393139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).