1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone

C21H19ClF4O — CID 144653199

IUPAC1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
SMILESCCc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1C(C)=O
InChIInChI=1S/C21H19ClF4O/c1-4-15-10-14(5-7-17(15)13(3)27)6-8-18(21(24,25)26)16-9-12(2)20(23)19(22)11-16/h5-11,18H,4H2,1-3H3/b8-6+
InChIKeyQQXIGERTWMJJAX-SOFGYWHQSA-N
MW398.83 g/mol
LogP6.91
Rot. Bonds5

About 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone

1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone (PubChem CID 144653199) has the molecular formula C21H19ClF4O and a molecular weight of 398.83 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
PubChem CID144653199
Molecular FormulaC21H19ClF4O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
SMILESCCc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1C(C)=O
InChIInChI=1S/C21H19ClF4O/c1-4-15-10-14(5-7-17(15)13(3)27)6-8-18(21(24,25)26)16-9-12(2)20(23)19(22)11-16/h5-11,18H,4H2,1-3H3/b8-6+
InChIKeyQQXIGERTWMJJAX-SOFGYWHQSA-N
XLogP6.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.83
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone with MolForge

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Related Compounds

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
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
N-[(2-chloro-3-pyridinyl)methyl]-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylbenzamide
CID 123464107
4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(5-chloro-2-pyridinyl)methyl]-2-methylbenzamide
CID 134222187
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone?
The IUPAC name of 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone (CID 144653199) is 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone?
The canonical SMILES for 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone is CCc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1C(C)=O.
What is the InChIKey of 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone?
The InChIKey is QQXIGERTWMJJAX-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H19ClF4O/c1-4-15-10-14(5-7-17(15)13(3)27)6-8-18(21(24,25)26)16-9-12(2)20(23)19(22)11-16/h5-11,18H,4H2,1-3H3/b8-6+.
What are the key properties of 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone?
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone has a molecular weight of 398.83 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone is sourced from PubChem (CID 144653199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).