ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate

C9H9F3O3 — CID 101114817

IUPACethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C1C(C)=O
InChIInChI=1S/C9H9F3O3/c1-3-15-8(14)6-5(4(2)13)7(6)9(10,11)12/h5H,3H2,1-2H3
InChIKeyCHDZPSLCCADMIM-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.63
Rot. Bonds3

About ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate

ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate (PubChem CID 101114817) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate
PubChem CID101114817
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Nameethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C1C(C)=O
InChIInChI=1S/C9H9F3O3/c1-3-15-8(14)6-5(4(2)13)7(6)9(10,11)12/h5H,3H2,1-2H3
InChIKeyCHDZPSLCCADMIM-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate?
The IUPAC name of ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate (CID 101114817) is ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate?
The canonical SMILES for ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C1C(C)=O.
What is the InChIKey of ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate?
The InChIKey is CHDZPSLCCADMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-3-15-8(14)6-5(4(2)13)7(6)9(10,11)12/h5H,3H2,1-2H3.
What are the key properties of ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate?
ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate has a molecular weight of 222.16 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2-(trifluoromethyl)cyclopropene-1-carboxylate is sourced from PubChem (CID 101114817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).