2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid

C12H20F3NO3 — CID 104858979

IUPAC2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NC(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-4-11(5-2,10(18)19)7-9(17)16-8(3)6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUAFOZRUPTYETNR-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.72
Rot. Bonds7

About 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid

2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid (PubChem CID 104858979) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid
PubChem CID104858979
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NC(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-4-11(5-2,10(18)19)7-9(17)16-8(3)6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyUAFOZRUPTYETNR-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid (CID 104858979) is 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid is CCC(CC)(CC(=O)NC(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
The InChIKey is UAFOZRUPTYETNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-11(5-2,10(18)19)7-9(17)16-8(3)6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-(4,4,4-trifluorobutan-2-ylamino)butanoic acid is sourced from PubChem (CID 104858979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).