ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C11H14ClF3O2 — CID 22239152

IUPACethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(/C=C(/Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H14ClF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5-6,8H,4H2,1-3H3/b7-5+
InChIKeyANNHJHCLRBLWBB-FNORWQNLSA-N
MW270.68 g/mol
LogP3.51
Rot. Bonds3

About ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 22239152) has the molecular formula C11H14ClF3O2 and a molecular weight of 270.68 g/mol. Its IUPAC name is ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID22239152
Molecular FormulaC11H14ClF3O2
Molecular Weight270.68 g/mol
Exact Mass270.06
IUPAC Nameethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(/C=C(/Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C11H14ClF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5-6,8H,4H2,1-3H3/b7-5+
InChIKeyANNHJHCLRBLWBB-FNORWQNLSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 22239152) is ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1C(/C=C(/Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ANNHJHCLRBLWBB-FNORWQNLSA-N. The full InChI is InChI=1S/C11H14ClF3O2/c1-4-17-9(16)8-6(10(8,2)3)5-7(12)11(13,14)15/h5-6,8H,4H2,1-3H3/b7-5+.
What are the key properties of ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 270.68 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 22239152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).