ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate

C8H11F3O2 — CID 10821704

IUPACethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)CC
InChIInChI=1S/C8H11F3O2/c1-3-6(5-8(9,10)11)7(12)13-4-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyJNILUMFETZWYLO-AATRIKPKSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds3

About ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate

ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate (PubChem CID 10821704) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
PubChem CID10821704
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Nameethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)CC
InChIInChI=1S/C8H11F3O2/c1-3-6(5-8(9,10)11)7(12)13-4-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyJNILUMFETZWYLO-AATRIKPKSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
ethyl (E)-4,4,4-trifluoro-2-formylbut-2-enoate
CID 162548171
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
CID 88999258
ethyl 2-ethyl-5-oxohex-2-enoate
CID 71391359
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
CID 150951259
(Z)-2-benzamido-4-ethoxycarbonyl-6,6,6-trifluorohex-4-enoic acid
CID 43810994
ethyl 2-(oxetan-2-ylmethylidene)butanoate
CID 66839897
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate (CID 10821704) is ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C(=C/C(F)(F)F)CC.
What is the InChIKey of ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate?
The InChIKey is JNILUMFETZWYLO-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-6(5-8(9,10)11)7(12)13-4-2/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate?
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate has a molecular weight of 196.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 10821704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).