ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

C15H26F3NO2 — CID 115999245

IUPACethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H26F3NO2/c1-6-21-11(20)14(19-10-15(16,17)18)8-12(2,3)7-13(4,5)9-14/h19H,6-10H2,1-5H3
InChIKeyWJSBSOSCTKHDPW-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.68
Rot. Bonds4

About ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 115999245) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID115999245
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Nameethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C15H26F3NO2/c1-6-21-11(20)14(19-10-15(16,17)18)8-12(2,3)7-13(4,5)9-14/h19H,6-10H2,1-5H3
InChIKeyWJSBSOSCTKHDPW-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate
CID 65089118
ethyl 1-(2-azidoethylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999252
ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
CID 80700136
1-ethyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxamide
CID 54893206
ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 79637628
ethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 60997641
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-[(3-ethoxy-3-oxopropyl)amino]cyclohexane-1-carboxylate
CID 13282852
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 1-[(1-ethoxycarbonylcyclopropyl)carbamoylamino]cyclopropane-1-carboxylate
CID 53399515

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 115999245) is ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CC(C)(C)CC(C)(C)C1.
What is the InChIKey of ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is WJSBSOSCTKHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-6-21-11(20)14(19-10-15(16,17)18)8-12(2,3)7-13(4,5)9-14/h19H,6-10H2,1-5H3.
What are the key properties of ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 115999245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).