[2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C12H19F3N2O3 — CID 170305902

IUPAC[2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCNC1CCC(N(C)C(=O)COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-16-8-3-5-9(6-4-8)17(2)10(18)7-20-11(19)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyUVBMIYXHRAAWEX-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.08
Rot. Bonds4

About [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 170305902) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID170305902
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name[2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCNC1CCC(N(C)C(=O)COC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-16-8-3-5-9(6-4-8)17(2)10(18)7-20-11(19)12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyUVBMIYXHRAAWEX-UHFFFAOYSA-N
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (cyclohexylamino)(oxo)acetate
CID 3412789
N-(4-aminocyclohexyl)-2-methoxyacetamide
CID 61279804
[2-[(4-Aminocyclohexyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66819144
[2-[Methyl(piperidin-4-yl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 68475368
N-[(1S)-3,3-difluorocyclohexyl]-2-methoxy-N-piperidin-4-ylacetamide
CID 70952578
N-[(1R)-3,3-difluorocyclohexyl]-2-methoxy-N-piperidin-4-ylacetamide
CID 70954255
[4-[2-(2-Methoxyethoxy)ethylamino]cyclohexyl]carbamoyl 2,2,2-trifluoroacetate
CID 89904311
[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl] (2R)-2-aminopropanoate
CID 129260934
[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl] (2S)-2-aminopropanoate
CID 129270762
[2-[Ethyl(1-piperidin-4-ylpropyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 137369411
[2-[Ethyl(piperidin-4-yl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 137369412
[2-[2,2-Dimethylpropyl(piperidin-4-yl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 155130927

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 170305902) is [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is CNC1CCC(N(C)C(=O)COC(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is UVBMIYXHRAAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-16-8-3-5-9(6-4-8)17(2)10(18)7-20-11(19)12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 296.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170305902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).