ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate

C10H16F3NO3 — CID 104854935

IUPACethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate
SMILESCCOC(=O)CCC(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-17-9(16)5-4-8(15)14-7(2)6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyWBRYLRGMGGRNST-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds6

About ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate

ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate (PubChem CID 104854935) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate
PubChem CID104854935
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nameethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate
SMILESCCOC(=O)CCC(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-17-9(16)5-4-8(15)14-7(2)6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyWBRYLRGMGGRNST-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
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
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179
Propyl N-(heptafluorobutyryl)-gamma-aminobutyrate
CID 624678
2,2,3,3-Tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
CID 587889
2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
CID 135081051
Ethyl 4-(ethylamino)-4-oxobutanoate
CID 53789750
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
2,2,2-Trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 126478213
Butanoic acid, 4-[(trifluoroacetyl)amino]-, butyl ester
CID 534737
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
Butanoic acid, 3-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 549989

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate (CID 104854935) is ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate is CCOC(=O)CCC(=O)NC(C)CC(F)(F)F.
What is the InChIKey of ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate?
The InChIKey is WBRYLRGMGGRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-17-9(16)5-4-8(15)14-7(2)6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate?
ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoate is sourced from PubChem (CID 104854935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).