(E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one

C8H11ClF2O2 — CID 14142086

IUPAC(E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one
SMILESCCCCO/C=C/C(=O)C(F)(F)Cl
InChIInChI=1S/C8H11ClF2O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyOJELCGWVOBLRJY-GQCTYLIASA-N
MW212.62 g/mol
LogP2.72
Rot. Bonds6

About (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one

(E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one (PubChem CID 14142086) has the molecular formula C8H11ClF2O2 and a molecular weight of 212.62 g/mol. Its IUPAC name is (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one
PubChem CID14142086
Molecular FormulaC8H11ClF2O2
Molecular Weight212.62 g/mol
Exact Mass212.04
IUPAC Name(E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one
SMILESCCCCO/C=C/C(=O)C(F)(F)Cl
InChIInChI=1S/C8H11ClF2O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyOJELCGWVOBLRJY-GQCTYLIASA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.62
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-butoxy-1-chloro-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 (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one?
The IUPAC name of (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one (CID 14142086) is (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one is CCCCO/C=C/C(=O)C(F)(F)Cl.
What is the InChIKey of (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one?
The InChIKey is OJELCGWVOBLRJY-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11ClF2O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one?
(E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one has a molecular weight of 212.62 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-butoxy-1-chloro-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 14142086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).