ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate

C14H21F3O2 — CID 123375759

IUPACethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate
SMILESC=C1CCC(CC(F)(F)F)(C(=O)OCC)CC1CC
InChIInChI=1S/C14H21F3O2/c1-4-11-8-13(7-6-10(11)3,9-14(15,16)17)12(18)19-5-2/h11H,3-9H2,1-2H3
InChIKeyYEGWJSUWJQVXGX-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.25
Rot. Bonds4

About ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate

ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate (PubChem CID 123375759) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate
PubChem CID123375759
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Nameethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate
SMILESC=C1CCC(CC(F)(F)F)(C(=O)OCC)CC1CC
InChIInChI=1S/C14H21F3O2/c1-4-11-8-13(7-6-10(11)3,9-14(15,16)17)12(18)19-5-2/h11H,3-9H2,1-2H3
InChIKeyYEGWJSUWJQVXGX-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.25
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

Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
Ethyl 8,8,9,9,9-pentafluoro-2-prop-2-enylnonanoate
CID 20726896
Ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate
CID 22993217
Ethyl (3,3-difluoro-2-methylene-nonadecyl)propanoate
CID 54316357
Dimethyl 1-allyl-5,5-difluorocyclohexane-1,3-dicarboxylate
CID 58237349
Ethyl 4-(3,3,3-trifluoro-propylidene)-cyclohexanecarboxylate
CID 66817607
Butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate
CID 66827484
Butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate
CID 66827543
Ethyl 4-(difluoromethylene)cyclohexanecarboxylate
CID 86690098

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate (CID 123375759) is ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate is C=C1CCC(CC(F)(F)F)(C(=O)OCC)CC1CC.
What is the InChIKey of ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate?
The InChIKey is YEGWJSUWJQVXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-4-11-8-13(7-6-10(11)3,9-14(15,16)17)12(18)19-5-2/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate?
ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-methylidene-1-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 123375759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).