ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate

C12H14F6O2 — CID 12783439

IUPACethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C=C(C(F)(F)F)C(F)(F)F)C1(C)C
InChIInChI=1S/C12H14F6O2/c1-4-20-9(19)8-6(10(8,2)3)5-7(11(13,14)15)12(16,17)18/h5-6,8H,4H2,1-3H3
InChIKeyKWAYLNCTARQBJP-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.87
Rot. Bonds3

About ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate

ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 12783439) has the molecular formula C12H14F6O2 and a molecular weight of 304.23 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID12783439
Molecular FormulaC12H14F6O2
Molecular Weight304.23 g/mol
Exact Mass304.09
IUPAC Nameethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C=C(C(F)(F)F)C(F)(F)F)C1(C)C
InChIInChI=1S/C12H14F6O2/c1-4-20-9(19)8-6(10(8,2)3)5-7(11(13,14)15)12(16,17)18/h5-6,8H,4H2,1-3H3
InChIKeyKWAYLNCTARQBJP-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate (CID 12783439) is ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate is CCOC(=O)C1C(C=C(C(F)(F)F)C(F)(F)F)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is KWAYLNCTARQBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O2/c1-4-20-9(19)8-6(10(8,2)3)5-7(11(13,14)15)12(16,17)18/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?
ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 304.23 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 12783439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).