1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone

C15H13BrClF3O — CID 134217946

IUPAC1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=C/C(/C=C/CCl)C(F)(F)F)cc1Br
InChIInChI=1S/C15H13BrClF3O/c1-10(21)13-7-5-11(9-14(13)16)4-6-12(3-2-8-17)15(18,19)20/h2-7,9,12H,8H2,1H3/b3-2+,6-4+
InChIKeyLGOWCPOUNQDKHU-WJPDYIDTSA-N
MW381.62 g/mol
LogP5.64
Rot. Bonds5

About 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone

1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone (PubChem CID 134217946) has the molecular formula C15H13BrClF3O and a molecular weight of 381.62 g/mol. Its IUPAC name is 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone
PubChem CID134217946
Molecular FormulaC15H13BrClF3O
Molecular Weight381.62 g/mol
Exact Mass379.98
IUPAC Name1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C=C/C(/C=C/CCl)C(F)(F)F)cc1Br
InChIInChI=1S/C15H13BrClF3O/c1-10(21)13-7-5-11(9-14(13)16)4-6-12(3-2-8-17)15(18,19)20/h2-7,9,12H,8H2,1H3/b3-2+,6-4+
InChIKeyLGOWCPOUNQDKHU-WJPDYIDTSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-3-bromobenzaldehyde
CID 170904389
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 144653024
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
CID 123763560
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
CID 148880791
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-tert-butyl-4-oxobutanamide
CID 152998824
1-[4-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylurea
CID 147132647
2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene
CID 169478305
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
CID 90216628

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone?
The IUPAC name of 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone (CID 134217946) is 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone is CC(=O)c1ccc(/C=C/C(/C=C/CCl)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone?
The InChIKey is LGOWCPOUNQDKHU-WJPDYIDTSA-N. The full InChI is InChI=1S/C15H13BrClF3O/c1-10(21)13-7-5-11(9-14(13)16)4-6-12(3-2-8-17)15(18,19)20/h2-7,9,12H,8H2,1H3/b3-2+,6-4+.
What are the key properties of 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone?
1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone has a molecular weight of 381.62 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(1E,4E)-6-chloro-3-(trifluoromethyl)hexa-1,4-dienyl]phenyl]ethanone is sourced from PubChem (CID 134217946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).