ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate

C11H18F3NO3 — CID 60778537

IUPACethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCCN(CC(F)(F)F)C(=O)CCC(=O)OCC
InChIInChI=1S/C11H18F3NO3/c1-3-7-15(8-11(12,13)14)9(16)5-6-10(17)18-4-2/h3-8H2,1-2H3
InChIKeyMLUYPNXGAUEKPD-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.13
Rot. Bonds7

About ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate

ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate (PubChem CID 60778537) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
PubChem CID60778537
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCCN(CC(F)(F)F)C(=O)CCC(=O)OCC
InChIInChI=1S/C11H18F3NO3/c1-3-7-15(8-11(12,13)14)9(16)5-6-10(17)18-4-2/h3-8H2,1-2H3
InChIKeyMLUYPNXGAUEKPD-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Propyl N,N-diethylsuccinamate
CID 79913
Ethyl 4-(dipropylamino)-4-oxobutanoate
CID 82404
Ethyl 4-(diethylamino)-4-oxobutanoate
CID 347845
ethyl 4-oxo-4-((tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroethyl)amino)butanoate
CID 71796093
Butanoic acid, 4-[(trifluoroacetyl)amino]-, butyl ester
CID 534737
4-N-Methylaminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 13633848
Tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 106707273
Methyl 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoate
CID 116991736
tert-butyl (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate
CID 147963803
tert-butyl (3S)-3-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 161817706
tert-butyl (3S)-3-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-4-oxobutanoate
CID 161863957
Propyl 4-(dimethylamino)-4-oxobutanoate
CID 245427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate (CID 60778537) is ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate is CCCN(CC(F)(F)F)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
The InChIKey is MLUYPNXGAUEKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-3-7-15(8-11(12,13)14)9(16)5-6-10(17)18-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate?
ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate has a molecular weight of 269.26 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate is sourced from PubChem (CID 60778537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).