ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate

C8H11F3O4 — CID 23264469

IUPACethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=C(OC)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-4-15-6(12)5(8(9,10)11)7(13-2)14-3/h4H2,1-3H3
InChIKeyFLEMCXSBBWOPMF-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.62
Rot. Bonds4

About ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate

ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate (PubChem CID 23264469) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
PubChem CID23264469
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Nameethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=C(OC)OC)C(F)(F)F
InChIInChI=1S/C8H11F3O4/c1-4-15-6(12)5(8(9,10)11)7(13-2)14-3/h4H2,1-3H3
InChIKeyFLEMCXSBBWOPMF-UHFFFAOYSA-N
XLogP1.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-Difluoromethacrylic acid ethyl ester
CID 11804932
2-Methylpropyl 3-oxo-2-(trifluoromethyl)prop-2-enoate
CID 71381790
Butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate
CID 71381791
Methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23263295
Methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23264547
Ethyl 2-methyl-3-(2,2,2-trifluoroacetyl)oxyprop-2-enoate
CID 57075725
1-Ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
CID 87529207
Ethyl 3-acetyloxy-4,4,4-trifluoro-2-methylbut-2-enoate
CID 139785703
Propyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
CID 140477981
2-Methylpropyl 3,3-difluoro-2-methylprop-2-enoate
CID 175333753
2,2,2-Trifluoroethyl 2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 175355306
Butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
CID 175573048

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate (CID 23264469) is ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)C(=C(OC)OC)C(F)(F)F.
What is the InChIKey of ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is FLEMCXSBBWOPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c1-4-15-6(12)5(8(9,10)11)7(13-2)14-3/h4H2,1-3H3.
What are the key properties of ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 228.17 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23264469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).