ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate

C21H19BrClF3O2 — CID 134221895

IUPACethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H19BrClF3O2/c1-4-28-20(27)16-7-5-14(10-18(16)22)6-8-17(21(24,25)26)15-9-12(2)13(3)19(23)11-15/h5-11,17H,4H2,1-3H3/b8-6+
InChIKeyYHZAVSBNYCFKOW-SOFGYWHQSA-N
MW475.73 g/mol
LogP7.26
Rot. Bonds5

About ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate

ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate (PubChem CID 134221895) has the molecular formula C21H19BrClF3O2 and a molecular weight of 475.73 g/mol. Its IUPAC name is ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
PubChem CID134221895
Molecular FormulaC21H19BrClF3O2
Molecular Weight475.73 g/mol
Exact Mass474.02
IUPAC Nameethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C21H19BrClF3O2/c1-4-28-20(27)16-7-5-14(10-18(16)22)6-8-17(21(24,25)26)15-9-12(2)13(3)19(23)11-15/h5-11,17H,4H2,1-3H3/b8-6+
InChIKeyYHZAVSBNYCFKOW-SOFGYWHQSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate 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
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-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
CID 134222022
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
CID 144652979
tert-butyl 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxobutanoate
CID 148751489
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
CID 144653199
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
CID 134217853
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
The IUPAC name of ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate (CID 134221895) is ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate.
What is the SMILES notation for ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
The canonical SMILES for ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
The InChIKey is YHZAVSBNYCFKOW-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H19BrClF3O2/c1-4-28-20(27)16-7-5-14(10-18(16)22)6-8-17(21(24,25)26)15-9-12(2)13(3)19(23)11-15/h5-11,17H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate has a molecular weight of 475.73 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate is sourced from PubChem (CID 134221895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).