ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate

C8H8Br3F3O2 — CID 89438283

IUPACethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(\C(F)(F)F)C(Br)(Br)Br
InChIInChI=1S/C8H8Br3F3O2/c1-3-16-6(15)4(2)5(7(9,10)11)8(12,13)14/h3H2,1-2H3/b5-4-
InChIKeyWGBARWWYHVCBPW-PLNGDYQASA-N
MW432.86 g/mol
LogP4.27
Rot. Bonds2

About ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate

ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate (PubChem CID 89438283) has the molecular formula C8H8Br3F3O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate
PubChem CID89438283
Molecular FormulaC8H8Br3F3O2
Molecular Weight432.86 g/mol
Exact Mass429.80
IUPAC Nameethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(\C(F)(F)F)C(Br)(Br)Br
InChIInChI=1S/C8H8Br3F3O2/c1-3-16-6(15)4(2)5(7(9,10)11)8(12,13)14/h3H2,1-2H3/b5-4-
InChIKeyWGBARWWYHVCBPW-PLNGDYQASA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
CID 57075725
ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate
CID 172923956
ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 11011712
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
ethyl 3-amino-3-ethoxy-2-(trifluoromethyl)prop-2-enoate
CID 150072714
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
CID 113420082

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate (CID 89438283) is ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate is CCOC(=O)/C(C)=C(\C(F)(F)F)C(Br)(Br)Br.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate?
The InChIKey is WGBARWWYHVCBPW-PLNGDYQASA-N. The full InChI is InChI=1S/C8H8Br3F3O2/c1-3-16-6(15)4(2)5(7(9,10)11)8(12,13)14/h3H2,1-2H3/b5-4-.
What are the key properties of ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate?
ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate has a molecular weight of 432.86 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate is sourced from PubChem (CID 89438283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).