ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate

C13H20F3NO3 — CID 60723331

IUPACethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCCOC(=O)CCC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c1-2-20-12(19)8-7-11(18)17-10-5-3-9(4-6-10)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyKUQSSOCUINVPKC-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.57
Rot. Bonds5

About ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate

ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate (PubChem CID 60723331) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
PubChem CID60723331
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nameethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCCOC(=O)CCC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c1-2-20-12(19)8-7-11(18)17-10-5-3-9(4-6-10)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyKUQSSOCUINVPKC-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,5,5,5-Pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2843558
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
Methyl 2-methyl-4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 75381219
2,2-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]butanamide;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 161799124
Ethyl 2-[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]acetate
CID 4184187
Ethyl 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
CID 4184302
2,2,2-Trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 7037645
2,3,3,4,4-Pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
CID 25239845
[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819655
[(2R)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819656
4-Oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]butanoic acid
CID 54868228
4-Oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoic acid
CID 54868330

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate (CID 60723331) is ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate is CCOC(=O)CCC(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
The InChIKey is KUQSSOCUINVPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-2-20-12(19)8-7-11(18)17-10-5-3-9(4-6-10)13(14,15)16/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate has a molecular weight of 295.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate is sourced from PubChem (CID 60723331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).