ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate

C11H16F3NO3 — CID 21299767

IUPACethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C\N(CC)CC)C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-4-15(5-2)7-8(10(17)18-6-3)9(16)11(12,13)14/h7H,4-6H2,1-3H3/b8-7-
InChIKeyGHQHEBGJPOWYGH-FPLPWBNLSA-N
MW267.25 g/mol
LogP1.91
Rot. Bonds6

About ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate

ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 21299767) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID21299767
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nameethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C\N(CC)CC)C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-4-15(5-2)7-8(10(17)18-6-3)9(16)11(12,13)14/h7H,4-6H2,1-3H3/b8-7-
InChIKeyGHQHEBGJPOWYGH-FPLPWBNLSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 21299767) is ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)/C(=C\N(CC)CC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is GHQHEBGJPOWYGH-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-4-15(5-2)7-8(10(17)18-6-3)9(16)11(12,13)14/h7H,4-6H2,1-3H3/b8-7-.
What are the key properties of ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 267.25 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(diethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 21299767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).