ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

C15H26F3NO2 — CID 60997528

IUPACethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26F3NO2/c1-5-21-12(20)14(19-10-15(16,17)18)8-6-11(7-9-14)13(2,3)4/h11,19H,5-10H2,1-4H3
InChIKeyYCQNEGFBRBZMBI-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.68
Rot. Bonds4

About ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 60997528) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID60997528
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Nameethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26F3NO2/c1-5-21-12(20)14(19-10-15(16,17)18)8-6-11(7-9-14)13(2,3)4/h11,19H,5-10H2,1-4H3
InChIKeyYCQNEGFBRBZMBI-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 60997528) is ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is YCQNEGFBRBZMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-5-21-12(20)14(19-10-15(16,17)18)8-6-11(7-9-14)13(2,3)4/h11,19H,5-10H2,1-4H3.
What are the key properties of ethyl 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
ethyl 4-tert-butyl-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 4-tert-butyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 60997528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).