2,2,2-trichloroethyl 2-fluoroprop-2-enoate

C5H4Cl3FO2 — CID 2782530

IUPAC2,2,2-trichloroethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl3FO2/c1-3(9)4(10)11-2-5(6,7)8/h1-2H2
InChIKeyRLBUOZNCCZTWOK-UHFFFAOYSA-N
MW221.44 g/mol
LogP2.38
Rot. Bonds2

About 2,2,2-trichloroethyl 2-fluoroprop-2-enoate

2,2,2-trichloroethyl 2-fluoroprop-2-enoate (PubChem CID 2782530) has the molecular formula C5H4Cl3FO2 and a molecular weight of 221.44 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-fluoroprop-2-enoate
PubChem CID2782530
Molecular FormulaC5H4Cl3FO2
Molecular Weight221.44 g/mol
Exact Mass219.93
IUPAC Name2,2,2-trichloroethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl3FO2/c1-3(9)4(10)11-2-5(6,7)8/h1-2H2
InChIKeyRLBUOZNCCZTWOK-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl 2-fluoroprop-2-enoate 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 2,2,2-trichloroethyl 2-fluoroprop-2-enoate?
The IUPAC name of 2,2,2-trichloroethyl 2-fluoroprop-2-enoate (CID 2782530) is 2,2,2-trichloroethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-fluoroprop-2-enoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-fluoroprop-2-enoate?
The InChIKey is RLBUOZNCCZTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3FO2/c1-3(9)4(10)11-2-5(6,7)8/h1-2H2.
What are the key properties of 2,2,2-trichloroethyl 2-fluoroprop-2-enoate?
2,2,2-trichloroethyl 2-fluoroprop-2-enoate has a molecular weight of 221.44 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 2782530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).