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

C13H22F3NO3 — CID 60948551

IUPAC2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCC(CC)(CC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C13H22F3NO3/c1-5-12(6-2,11(19)20)7-10(18)17(9(3)4)8-13(14,15)16/h9H,5-8H2,1-4H3,(H,19,20)
InChIKeyPUVCFMBCVABBRA-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.07
Rot. Bonds7

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

2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 60948551) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID60948551
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCC(CC)(CC(=O)N(CC(F)(F)F)C(C)C)C(=O)O
InChIInChI=1S/C13H22F3NO3/c1-5-12(6-2,11(19)20)7-10(18)17(9(3)4)8-13(14,15)16/h9H,5-8H2,1-4H3,(H,19,20)
InChIKeyPUVCFMBCVABBRA-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 60948551) is 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is CCC(CC)(CC(=O)N(CC(F)(F)F)C(C)C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is PUVCFMBCVABBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-5-12(6-2,11(19)20)7-10(18)17(9(3)4)8-13(14,15)16/h9H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
2,2-diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 297.32 g/mol, XLogP of 3.07, 7 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-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 60948551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).