2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

C12H20F3NO4 — CID 60951404

IUPAC2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO4/c1-3-11(4-2,10(19)20)7-9(18)16(5-6-17)8-12(13,14)15/h17H,3-8H2,1-2H3,(H,19,20)
InChIKeyPSAULVNWVWNNEZ-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.65
Rot. Bonds8

About 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (PubChem CID 60951404) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
PubChem CID60951404
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CCO)CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO4/c1-3-11(4-2,10(19)20)7-9(18)16(5-6-17)8-12(13,14)15/h17H,3-8H2,1-2H3,(H,19,20)
InChIKeyPSAULVNWVWNNEZ-UHFFFAOYSA-N
XLogP1.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 55010974
2,2-Diethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 55010976
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60891736
2,2-Diethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60891932
4-[Butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60948261
2,2-Diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948551
2,2-Diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948659
2,2-Diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60949180
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60949422
2-Methyl-4-oxo-2-propan-2-yl-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949425
2-Methyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60950075
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60951969

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (CID 60951404) is 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(CCO)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The InChIKey is PSAULVNWVWNNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-3-11(4-2,10(19)20)7-9(18)16(5-6-17)8-12(13,14)15/h17H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid has a molecular weight of 299.29 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 60951404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).