ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate

C13H10F3IO3 — CID 71605229

IUPACethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cccc(I)c1)C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3IO3/c1-2-20-12(19)10(11(18)13(14,15)16)7-8-4-3-5-9(17)6-8/h3-7H,2H2,1H3/b10-7+
InChIKeyYKCWLGWFKZAWPD-JXMROGBWSA-N
MW398.12 g/mol
LogP3.37
Rot. Bonds4

About ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate

ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate (PubChem CID 71605229) has the molecular formula C13H10F3IO3 and a molecular weight of 398.12 g/mol. Its IUPAC name is ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
PubChem CID71605229
Molecular FormulaC13H10F3IO3
Molecular Weight398.12 g/mol
Exact Mass397.96
IUPAC Nameethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cccc(I)c1)C(=O)C(F)(F)F
InChIInChI=1S/C13H10F3IO3/c1-2-20-12(19)10(11(18)13(14,15)16)7-8-4-3-5-9(17)6-8/h3-7H,2H2,1H3/b10-7+
InChIKeyYKCWLGWFKZAWPD-JXMROGBWSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate (CID 71605229) is ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1cccc(I)c1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
The InChIKey is YKCWLGWFKZAWPD-JXMROGBWSA-N. The full InChI is InChI=1S/C13H10F3IO3/c1-2-20-12(19)10(11(18)13(14,15)16)7-8-4-3-5-9(17)6-8/h3-7H,2H2,1H3/b10-7+.
What are the key properties of ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate?
ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate has a molecular weight of 398.12 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4,4,4-trifluoro-2-[(3-iodophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 71605229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).