(E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one

C6H7F2IO2 — CID 88533388

IUPAC(E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one
SMILESCCO/C=C/C(=O)C(F)(F)I
InChIInChI=1S/C6H7F2IO2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyXUXDRKBOAQFWQV-ONEGZZNKSA-N
MW276.02 g/mol
LogP2.13
Rot. Bonds4

About (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one

(E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one (PubChem CID 88533388) has the molecular formula C6H7F2IO2 and a molecular weight of 276.02 g/mol. Its IUPAC name is (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one
PubChem CID88533388
Molecular FormulaC6H7F2IO2
Molecular Weight276.02 g/mol
Exact Mass275.95
IUPAC Name(E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one
SMILESCCO/C=C/C(=O)C(F)(F)I
InChIInChI=1S/C6H7F2IO2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyXUXDRKBOAQFWQV-ONEGZZNKSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.02
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 5709222
4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 2780395
(3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 5709626
(3E)-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 15892723
(Z)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 13418448
(1E)-1-ethoxy-4,4-difluoropent-1-en-3-one
CID 22473527
Butoxyvinyl trifluoromethyl ketone
CID 2782641
1,1,1-Trifluoro-4-methoxy-3-butene-2-one
CID 17804658
1,1,1-Trifluoro-4-methoxy-3-buten-2-one
CID 53727336
(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 11380829
(Z)-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 21860859
(Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 134895295

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one?
The IUPAC name of (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one (CID 88533388) is (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one.
What is the SMILES notation for (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one?
The canonical SMILES for (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one is CCO/C=C/C(=O)C(F)(F)I.
What is the InChIKey of (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one?
The InChIKey is XUXDRKBOAQFWQV-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7F2IO2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+.
What are the key properties of (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one?
(E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one has a molecular weight of 276.02 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one is sourced from PubChem (CID 88533388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).