2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

C10H16F3NO3 — CID 43529729

IUPAC2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-3-9(4-2,8(16)17)5-7(15)14-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMZTUZIKFLXGCFA-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.95
Rot. Bonds6

About 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 43529729) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID43529729
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-3-9(4-2,8(16)17)5-7(15)14-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMZTUZIKFLXGCFA-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 54867747
2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid
CID 103517333
2,2-diethyl-4-(2-methoxyethylamino)-4-oxobutanoic acid
CID 43529310
2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43397365
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
CID 103206484
2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759072
2,2-diethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-4-oxobutanoic acid
CID 115358209
2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 54867533
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2,2-diethyl-4-[(1-methoxy-2-methylpropan-2-yl)amino]-4-oxobutanoic acid
CID 113470258
4-(cyclopropylamino)-2,2-diethyl-4-oxobutanoic acid
CID 43529328

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (CID 43529729) is 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid is CCC(CC)(CC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is MZTUZIKFLXGCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-9(4-2,8(16)17)5-7(15)14-6-10(11,12)13/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.95, 6 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-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 43529729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).