ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate

C9H12F3NO3 — CID 10331801

IUPACethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-4-16-8(15)6(5-13(2)3)7(14)9(10,11)12/h5H,4H2,1-3H3/b6-5+
InChIKeyJXBLPDIZGMZWNB-AATRIKPKSA-N
MW239.19 g/mol
LogP1.13
Rot. Bonds4

About ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate

ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 10331801) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID10331801
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-4-16-8(15)6(5-13(2)3)7(14)9(10,11)12/h5H,4H2,1-3H3/b6-5+
InChIKeyJXBLPDIZGMZWNB-AATRIKPKSA-N
XLogP1.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.13
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 (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 10331801) is ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)/C(=C/N(C)C)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is JXBLPDIZGMZWNB-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-4-16-8(15)6(5-13(2)3)7(14)9(10,11)12/h5H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 239.19 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 10331801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).