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

C6H6BrClF2O2 — CID 134895270

IUPAC(Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\Br)C(=O)C(F)(F)Cl
InChIInChI=1S/C6H6BrClF2O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKeyPUOQKYZEGYIPPD-ARJAWSKDSA-N
MW263.46 g/mol
LogP2.66
Rot. Bonds4

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

(Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 134895270) has the molecular formula C6H6BrClF2O2 and a molecular weight of 263.46 g/mol. Its IUPAC name is (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID134895270
Molecular FormulaC6H6BrClF2O2
Molecular Weight263.46 g/mol
Exact Mass261.92
IUPAC Name(Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\Br)C(=O)C(F)(F)Cl
InChIInChI=1S/C6H6BrClF2O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKeyPUOQKYZEGYIPPD-ARJAWSKDSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.46
LogP ≤ 52.66
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'}

Analyze (Z)-3-bromo-1-chloro-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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 134895270) is (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is CCO/C=C(\Br)C(=O)C(F)(F)Cl.
What is the InChIKey of (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is PUOQKYZEGYIPPD-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H6BrClF2O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-.
What are the key properties of (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
(Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 263.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 134895270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).