ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate

C7H7F3O3 — CID 162548171

IUPACethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate
SMILESCCOC(=O)/C(C=O)=C/C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-2-13-6(12)5(4-11)3-7(8,9)10/h3-4H,2H2,1H3/b5-3+
InChIKeyUOSZWPBBJKMZRL-HWKANZROSA-N
MW196.12 g/mol
LogP1.24
Rot. Bonds3

About ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate

ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate (PubChem CID 162548171) has the molecular formula C7H7F3O3 and a molecular weight of 196.12 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate
PubChem CID162548171
Molecular FormulaC7H7F3O3
Molecular Weight196.12 g/mol
Exact Mass196.03
IUPAC Nameethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate
SMILESCCOC(=O)/C(C=O)=C/C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-2-13-6(12)5(4-11)3-7(8,9)10/h3-4H,2H2,1H3/b5-3+
InChIKeyUOSZWPBBJKMZRL-HWKANZROSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365
CID 159370772
CID 159370772
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
ethyl 2-ethenylbut-2-enoate
CID 123198246
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl (E)-2-fluorobut-2-enoate
CID 15594785

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate (CID 162548171) is ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate is CCOC(=O)/C(C=O)=C/C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate?
The InChIKey is UOSZWPBBJKMZRL-HWKANZROSA-N. The full InChI is InChI=1S/C7H7F3O3/c1-2-13-6(12)5(4-11)3-7(8,9)10/h3-4H,2H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate?
ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate has a molecular weight of 196.12 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate is sourced from PubChem (CID 162548171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).