but-3-enyl 2-chloro-2,2-difluoroacetate

C6H7ClF2O2 — CID 58623345

IUPACbut-3-enyl 2-chloro-2,2-difluoroacetate
SMILESC=CCCOC(=O)C(F)(F)Cl
InChIInChI=1S/C6H7ClF2O2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyXRTXPERJHCUOBG-UHFFFAOYSA-N
MW184.57 g/mol
LogP1.94
Rot. Bonds4

About but-3-enyl 2-chloro-2,2-difluoroacetate

but-3-enyl 2-chloro-2,2-difluoroacetate (PubChem CID 58623345) has the molecular formula C6H7ClF2O2 and a molecular weight of 184.57 g/mol. Its IUPAC name is but-3-enyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Namebut-3-enyl 2-chloro-2,2-difluoroacetate
PubChem CID58623345
Molecular FormulaC6H7ClF2O2
Molecular Weight184.57 g/mol
Exact Mass184.01
IUPAC Namebut-3-enyl 2-chloro-2,2-difluoroacetate
SMILESC=CCCOC(=O)C(F)(F)Cl
InChIInChI=1S/C6H7ClF2O2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyXRTXPERJHCUOBG-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-3-enyl 2-chloro-2,2-difluoroacetate 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 but-3-enyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of but-3-enyl 2-chloro-2,2-difluoroacetate (CID 58623345) is but-3-enyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for but-3-enyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for but-3-enyl 2-chloro-2,2-difluoroacetate is C=CCCOC(=O)C(F)(F)Cl.
What is the InChIKey of but-3-enyl 2-chloro-2,2-difluoroacetate?
The InChIKey is XRTXPERJHCUOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF2O2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2.
What are the key properties of but-3-enyl 2-chloro-2,2-difluoroacetate?
but-3-enyl 2-chloro-2,2-difluoroacetate 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 but-3-enyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 58623345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).