1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene

C8H4F3NO2 — CID 89106742

IUPAC1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1cc(F)cc(F)c1F
InChIInChI=1S/C8H4F3NO2/c9-6-3-5(1-2-12(13)14)8(11)7(10)4-6/h1-4H/b2-1+
InChIKeyJVOPLZWJCACYKG-OWOJBTEDSA-N
MW203.12 g/mol
LogP2.35
Rot. Bonds2

About 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene

1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene (PubChem CID 89106742) has the molecular formula C8H4F3NO2 and a molecular weight of 203.12 g/mol. Its IUPAC name is 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene
PubChem CID89106742
Molecular FormulaC8H4F3NO2
Molecular Weight203.12 g/mol
Exact Mass203.02
IUPAC Name1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1cc(F)cc(F)c1F
InChIInChI=1S/C8H4F3NO2/c9-6-3-5(1-2-12(13)14)8(11)7(10)4-6/h1-4H/b2-1+
InChIKeyJVOPLZWJCACYKG-OWOJBTEDSA-N
XLogP2.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,5-trifluoro-3-(2-nitroethenyl)benzene
CID 123746905
(E)-3-(2,3,5-trifluorophenyl)prop-2-enal
CID 87564902
1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene
CID 126653279
1-bromo-3-fluoro-5-[(E)-2-nitroethenyl]benzene
CID 131234600
2-chloro-6-fluoro-3-(2-nitroethenyl)quinoline
CID 53396804
1,2-bis(2-nitroethenyl)benzene
CID 154283712
4-fluoro-3-[(E)-2-nitroethenyl]pyridine
CID 119082644
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
4-fluoro-1-[2-(4-methylphenyl)ethynyl]-2-[(E)-2-nitroethenyl]benzene
CID 72700879
5-fluoro-3-(2-nitroethenyl)-1H-indole
CID 2774669
6-fluoro-3-[(Z)-2-nitroethenyl]-1H-indole
CID 124637317
3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine
CID 169464151

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene (CID 89106742) is 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene is O=[N+]([O-])/C=C/c1cc(F)cc(F)c1F.
What is the InChIKey of 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene?
The InChIKey is JVOPLZWJCACYKG-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H4F3NO2/c9-6-3-5(1-2-12(13)14)8(11)7(10)4-6/h1-4H/b2-1+.
What are the key properties of 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene?
1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene has a molecular weight of 203.12 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 89106742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).