2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid

C13H22F3NO3 — CID 60948659

IUPAC2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H22F3NO3/c1-4-7-17(9-13(14,15)16)10(18)8-12(5-2,6-3)11(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyDFDDCILQFRMZNY-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.07
Rot. Bonds8

About 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid

2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 60948659) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID60948659
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H22F3NO3/c1-4-7-17(9-13(14,15)16)10(18)8-12(5-2,6-3)11(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyDFDDCILQFRMZNY-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Dimethyl-4-[methyl(trifluoroacetyl)amino]butanoic acid
CID 91716739
1-(2,2-Difluoro-4-methylpentanoyl)piperidine-4-carboxylic acid
CID 57700500
1-(2-Methylpropanoyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 118217440
1-Acetyl-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 118218315
1-(3,3,3-Trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylic acid
CID 174903722
2-Methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529728
2,2-Diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529729
4-[Butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875519
4-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875573
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 55010974
1-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 55010975
2,2-Diethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 55010976

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 60948659) is 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid is CCCN(CC(F)(F)F)C(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is DFDDCILQFRMZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-4-7-17(9-13(14,15)16)10(18)8-12(5-2,6-3)11(19)20/h4-9H2,1-3H3,(H,19,20).
What are the key properties of 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 297.32 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 60948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).