ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate

C10H10ClF3O4 — CID 170661187

IUPACethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate
SMILESCCOC(=O)C(/C=C\C(=O)C(F)(F)F)C(=O)CCl
InChIInChI=1S/C10H10ClF3O4/c1-2-18-9(17)6(7(15)5-11)3-4-8(16)10(12,13)14/h3-4,6H,2,5H2,1H3/b4-3-
InChIKeyUBAMOZYCSRVRKN-ARJAWSKDSA-N
MW286.63 g/mol
LogP1.66
Rot. Bonds6

About ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate

ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate (PubChem CID 170661187) has the molecular formula C10H10ClF3O4 and a molecular weight of 286.63 g/mol. Its IUPAC name is ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate
PubChem CID170661187
Molecular FormulaC10H10ClF3O4
Molecular Weight286.63 g/mol
Exact Mass286.02
IUPAC Nameethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate
SMILESCCOC(=O)C(/C=C\C(=O)C(F)(F)F)C(=O)CCl
InChIInChI=1S/C10H10ClF3O4/c1-2-18-9(17)6(7(15)5-11)3-4-8(16)10(12,13)14/h3-4,6H,2,5H2,1H3/b4-3-
InChIKeyUBAMOZYCSRVRKN-ARJAWSKDSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.63
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
ethyl (E,2Z)-6,6,6-trifluoro-2-(1-hydroxyethylidene)-5-oxohex-3-enoate
CID 170661182
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893
ethyl 4,4,5,5-tetrafluoropent-2-enoate
CID 123355611
4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 72745242
(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 124647789
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
1,1,1-trifluoronon-3-en-2-one
CID 91436978
ethyl 2-acetyl-4,4-dichlorobut-3-enoate
CID 46495044

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate?
The IUPAC name of ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate (CID 170661187) is ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate?
The canonical SMILES for ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate is CCOC(=O)C(/C=C\C(=O)C(F)(F)F)C(=O)CCl.
What is the InChIKey of ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate?
The InChIKey is UBAMOZYCSRVRKN-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H10ClF3O4/c1-2-18-9(17)6(7(15)5-11)3-4-8(16)10(12,13)14/h3-4,6H,2,5H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate?
ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate has a molecular weight of 286.63 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-chloroacetyl)-6,6,6-trifluoro-5-oxohex-3-enoate is sourced from PubChem (CID 170661187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).