2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate

C10H11F3O3 — CID 162410667

IUPAC2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)CCCC1=O
InChIInChI=1S/C10H11F3O3/c1-6-7(3-2-4-8(6)14)9(15)16-5-10(11,12)13/h2-5H2,1H3
InChIKeyQJOKGJJLUUJCSG-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.16
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate

2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate (PubChem CID 162410667) has the molecular formula C10H11F3O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
PubChem CID162410667
Molecular FormulaC10H11F3O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)CCCC1=O
InChIInChI=1S/C10H11F3O3/c1-6-7(3-2-4-8(6)14)9(15)16-5-10(11,12)13/h2-5H2,1H3
InChIKeyQJOKGJJLUUJCSG-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-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 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate (CID 162410667) is 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate is CC1=C(C(=O)OCC(F)(F)F)CCCC1=O.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate?
The InChIKey is QJOKGJJLUUJCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3/c1-6-7(3-2-4-8(6)14)9(15)16-5-10(11,12)13/h2-5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate?
2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 162410667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).