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

C13H22F3NO3 — CID 60949568

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H22F3NO3/c1-8(2)12(5,11(19)20)6-10(18)17(9(3)4)7-13(14,15)16/h8-9H,6-7H2,1-5H3,(H,19,20)
InChIKeyGOWNVCFGOXREFU-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.92
Rot. Bonds6

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

2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 60949568) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID60949568
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H22F3NO3/c1-8(2)12(5,11(19)20)6-10(18)17(9(3)4)7-13(14,15)16/h8-9H,6-7H2,1-5H3,(H,19,20)
InChIKeyGOWNVCFGOXREFU-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid with MolForge

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Related Compounds

2-Methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529728
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-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid
CID 55175138
4-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60662230
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
2-Methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 60918235
2,2-Diethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 60918346
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 60949568) is 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is CC(C)N(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is GOWNVCFGOXREFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-8(2)12(5,11(19)20)6-10(18)17(9(3)4)7-13(14,15)16/h8-9H,6-7H2,1-5H3,(H,19,20).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 60949568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).