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

C13H22F3NO2 — CID 54893183

IUPACethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCC(CC)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-10-5-7-12(8-6-10,11(18)19-4-2)17-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyJOGWEKUIVZRXAJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.04
Rot. Bonds5

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

ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 54893183) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID54893183
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nameethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCC(CC)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-10-5-7-12(8-6-10,11(18)19-4-2)17-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyJOGWEKUIVZRXAJ-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 54893183) is ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCC(CC)CC1.
What is the InChIKey of ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is JOGWEKUIVZRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-10-5-7-12(8-6-10,11(18)19-4-2)17-9-13(14,15)16/h10,17H,3-9H2,1-2H3.
What are the key properties of ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54893183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).