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

C6H7ClF2O2 — CID 23236620

IUPAC(Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\Cl)C(=O)C(F)F
InChIInChI=1S/C6H7ClF2O2/c1-2-11-3-4(7)5(10)6(8)9/h3,6H,2H2,1H3/b4-3-
InChIKeyKRIUUAOTCFTRCP-ARJAWSKDSA-N
MW184.57 g/mol
LogP1.94
Rot. Bonds4

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

(Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 23236620) has the molecular formula C6H7ClF2O2 and a molecular weight of 184.57 g/mol. Its IUPAC name is (Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID23236620
Molecular FormulaC6H7ClF2O2
Molecular Weight184.57 g/mol
Exact Mass184.01
IUPAC Name(Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\Cl)C(=O)C(F)F
InChIInChI=1S/C6H7ClF2O2/c1-2-11-3-4(7)5(10)6(8)9/h3,6H,2H2,1H3/b4-3-
InChIKeyKRIUUAOTCFTRCP-ARJAWSKDSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.57
LogP ≤ 51.94
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-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-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of (Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 23236620) is (Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is CCO/C=C(\Cl)C(=O)C(F)F.
What is the InChIKey of (Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is KRIUUAOTCFTRCP-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H7ClF2O2/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-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
(Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 184.57 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 23236620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).