1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one

C6H7ClF2O2 — CID 3336051

IUPAC1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCOC=CC(=O)C(F)(F)Cl
InChIInChI=1S/C6H7ClF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
InChIKeyTWVHVIKKHIBYQU-UHFFFAOYSA-N
MW184.57 g/mol
LogP1.94
Rot. Bonds4

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

1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 3336051) has the molecular formula C6H7ClF2O2 and a molecular weight of 184.57 g/mol. Its IUPAC name is 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID3336051
Molecular FormulaC6H7ClF2O2
Molecular Weight184.57 g/mol
Exact Mass184.01
IUPAC Name1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCOC=CC(=O)C(F)(F)Cl
InChIInChI=1S/C6H7ClF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
InChIKeyTWVHVIKKHIBYQU-UHFFFAOYSA-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 3336051) is 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is CCOC=CC(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is TWVHVIKKHIBYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3.
What are the key properties of 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
1-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 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 3336051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).