(E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one

C6H7BrF2O2 — CID 15403510

IUPAC(E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C/C(=O)C(F)(F)Br
InChIInChI=1S/C6H7BrF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyIJKFVLQFHXEEEK-ONEGZZNKSA-N
MW229.02 g/mol
LogP2.09
Rot. Bonds4

About (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one

(E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 15403510) has the molecular formula C6H7BrF2O2 and a molecular weight of 229.02 g/mol. Its IUPAC name is (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID15403510
Molecular FormulaC6H7BrF2O2
Molecular Weight229.02 g/mol
Exact Mass227.96
IUPAC Name(E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C/C(=O)C(F)(F)Br
InChIInChI=1S/C6H7BrF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyIJKFVLQFHXEEEK-ONEGZZNKSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.02
LogP ≤ 52.09
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': '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-ethoxy-1,1-difluorobut-3-en-2-one
CID 15892723
(Z)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 13418448
3-Bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 3729078
(Z)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 5906494
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)-3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 14274192
(Z)-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 21860859
(Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 23236622
alpha-Bromo-beta-butoxyvinyl trifluoromethyl ketone
CID 129878183

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 15403510) is (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one is CCO/C=C/C(=O)C(F)(F)Br.
What is the InChIKey of (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is IJKFVLQFHXEEEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7BrF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+.
What are the key properties of (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
(E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 229.02 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 15403510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).