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

C6H7BrF2O2 — CID 23236622

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

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

(Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 23236622) has the molecular formula C6H7BrF2O2 and a molecular weight of 229.02 g/mol. Its IUPAC name is (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID23236622
Molecular FormulaC6H7BrF2O2
Molecular Weight229.02 g/mol
Exact Mass227.96
IUPAC Name(Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\Br)C(=O)C(F)F
InChIInChI=1S/C6H7BrF2O2/c1-2-11-3-4(7)5(10)6(8)9/h3,6H,2H2,1H3/b4-3-
InChIKeyXKDSAZZRWJDBIO-ARJAWSKDSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 3729078
(3E)-1-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 15403510
(Z)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 5906494
(Z)-3-bromo-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 14274192
(Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 134895270
3-Bromo-4-ethoxy-3-buten-2-one
CID 13130943
3-Bromo-4-n-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 54022425
CID 73193919
CID 73193919
4-Bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 173404126
(Z)-3-bromo-4-methoxybut-3-en-2-one
CID 13101028
(3E)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 19844379
3-Bromo-1,1,1-trifluoro-4-propoxy-but-3-en-2-one
CID 99989476

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 23236622) is (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one is CCO/C=C(\Br)C(=O)C(F)F.
What is the InChIKey of (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is XKDSAZZRWJDBIO-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H7BrF2O2/c1-2-11-3-4(7)5(10)6(8)9/h3,6H,2H2,1H3/b4-3-.
What are the key properties of (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one?
(Z)-3-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 (Z)-3-bromo-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 23236622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).