ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate

C7H7F5O3 — CID 23264392

IUPACethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C(F)F)C(F)(F)F
InChIInChI=1S/C7H7F5O3/c1-2-14-4(13)3-6(15-3,5(8)9)7(10,11)12/h3,5H,2H2,1H3
InChIKeyZOPADFAFALGTNF-UHFFFAOYSA-N
MW234.12 g/mol
LogP1.51
Rot. Bonds3

About ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate

ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate (PubChem CID 23264392) has the molecular formula C7H7F5O3 and a molecular weight of 234.12 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate
PubChem CID23264392
Molecular FormulaC7H7F5O3
Molecular Weight234.12 g/mol
Exact Mass234.03
IUPAC Nameethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C(F)F)C(F)(F)F
InChIInChI=1S/C7H7F5O3/c1-2-14-4(13)3-6(15-3,5(8)9)7(10,11)12/h3,5H,2H2,1H3
InChIKeyZOPADFAFALGTNF-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate 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 ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate (CID 23264392) is ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate is CCOC(=O)C1OC1(C(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate?
The InChIKey is ZOPADFAFALGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O3/c1-2-14-4(13)3-6(15-3,5(8)9)7(10,11)12/h3,5H,2H2,1H3.
What are the key properties of ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate?
ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate has a molecular weight of 234.12 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-3-(trifluoromethyl)oxirane-2-carboxylate is sourced from PubChem (CID 23264392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).