ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate

C11H12ClF3O2 — CID 151208450

IUPACethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate
SMILESCCOC(=O)C1=C(C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H12ClF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5H,4H2,1-3H3
InChIKeyNJTUWDSQDGVSQA-UHFFFAOYSA-N
MW268.66 g/mol
LogP3.57
Rot. Bonds3

About ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate

ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate (PubChem CID 151208450) has the molecular formula C11H12ClF3O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate
PubChem CID151208450
Molecular FormulaC11H12ClF3O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Nameethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate
SMILESCCOC(=O)C1=C(C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H12ClF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5H,4H2,1-3H3
InChIKeyNJTUWDSQDGVSQA-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate?
The IUPAC name of ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate (CID 151208450) is ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate?
The canonical SMILES for ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate is CCOC(=O)C1=C(C=C(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate?
The InChIKey is NJTUWDSQDGVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate?
ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate has a molecular weight of 268.66 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate is sourced from PubChem (CID 151208450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).