2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate

C11H15F3O2 — CID 101247938

IUPAC2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c1-7-3-4-9(5-8(7)2)10(15)16-6-11(12,13)14/h9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyDMNKTLNJZXUXJP-SECBINFHSA-N
MW236.23 g/mol
LogP3.23
Rot. Bonds2

About 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate

2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 101247938) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID101247938
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c1-7-3-4-9(5-8(7)2)10(15)16-6-11(12,13)14/h9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyDMNKTLNJZXUXJP-SECBINFHSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester
CID 572667
(1R)-4-Methyl-3-cyclohexene-1beta-carboxylic acid 2,2,2-trifluoroethyl ester
CID 71664763
Ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 14066616
Trifluoroacetic acid, 4-methylcyclohex-3-enylmethyl ester
CID 564661
Methyl 3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 11298401
methyl (1S,6R)-3,4-difluorobicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 21583826
Ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate
CID 22993217
Ethyl 4-(3,3,3-trifluoro-propylidene)-cyclohexanecarboxylate
CID 66817607
Butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate
CID 66827543
2,2,2-Trifluoroethyl 4-methylcyclohex-3-ene-1-carboxylate
CID 78144174
Ethyl 4-(difluoromethylene)cyclohexanecarboxylate
CID 86690098
4-(5,5,6,6,7,7,8,8,8-Nonafluoro-octyl)-cyclohex-3-enecarboxylic Acid Ethyl Ester
CID 86759368

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 101247938) is 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@H](C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is DMNKTLNJZXUXJP-SECBINFHSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-7-3-4-9(5-8(7)2)10(15)16-6-11(12,13)14/h9H,3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1R)-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 101247938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).