[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene

C12H12F3NO2 — CID 125475994

IUPAC[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene
SMILESO=[N+]([O-])/C=C(\CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(9-16(17)18)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/b11-9+
InChIKeyHVCDTKNMYNOSNI-PKNBQFBNSA-N
MW259.23 g/mol
LogP3.73
Rot. Bonds5

About [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene

[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene (PubChem CID 125475994) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene.

Molecular Properties

Compound Name[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene
PubChem CID125475994
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene
SMILESO=[N+]([O-])/C=C(\CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(9-16(17)18)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/b11-9+
InChIKeyHVCDTKNMYNOSNI-PKNBQFBNSA-N
XLogP3.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.73
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

1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid
CID 82534887
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
5-nitro-1-phenylheptan-4-one
CID 46848176
acetic acid;5-phenyl-3-(trifluoromethyl)pent-2-en-1-ol
CID 71419729
methanol;nitromethylbenzene
CID 175133147
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
N-(2-fluoro-5-nitrophenyl)-4-phenylbutanamide
CID 1121904
5-phenylpentan-2-one
CID 16701
4-phenylbutanoyl chloride
CID 11789865
16-phenyl-1-(trifluoromethoxy)hexadecan-2-one
CID 70498618

Frequently Asked Questions

What is the IUPAC name of [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene?
The IUPAC name of [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene (CID 125475994) is [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene.
What is the SMILES notation for [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene?
The canonical SMILES for [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene is O=[N+]([O-])/C=C(\CCCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene?
The InChIKey is HVCDTKNMYNOSNI-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)11(9-16(17)18)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/b11-9+.
What are the key properties of [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene?
[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene has a molecular weight of 259.23 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene is sourced from PubChem (CID 125475994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).