ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

C13H22F3NO3 — CID 79637628

IUPACethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-3-17-12(11(18)19-4-2)7-5-6-10(8-12)20-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyUKIHTJQDALRODI-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.42
Rot. Bonds6

About ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 79637628) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
PubChem CID79637628
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nameethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-3-17-12(11(18)19-4-2)7-5-6-10(8-12)20-9-13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyUKIHTJQDALRODI-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79635563
ethyl 1-(ethylamino)-3-(3,3,3-trifluoropropoxy)cyclopentane-1-carboxylate
CID 82958552
ethyl 1-(ethylamino)-3-(oxolan-2-ylmethoxy)cyclohexane-1-carboxylate
CID 79634770
ethyl 1-(ethylamino)-3-[methyl(2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
CID 79633705
ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634825
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
ethyl 3-(2-cyclopropylethoxy)-1-(propylamino)cyclohexane-1-carboxylate
CID 106204218
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl 1-(ethylamino)-3-[ethyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79626619
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 3-[butyl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636878
ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
CID 82006581

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (CID 79637628) is ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is CCNC1(C(=O)OCC)CCCC(OCC(F)(F)F)C1.
What is the InChIKey of ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is UKIHTJQDALRODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-3-17-12(11(18)19-4-2)7-5-6-10(8-12)20-9-13(14,15)16/h10,17H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 79637628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).