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

C11H18F3NO3 — CID 65302372

IUPAC2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(2)15(6-11(12,13)14)8(16)5-10(3,4)9(17)18/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyASBPETKRYCKNAH-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.29
Rot. Bonds5

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

2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 65302372) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID65302372
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(2)15(6-11(12,13)14)8(16)5-10(3,4)9(17)18/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyASBPETKRYCKNAH-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 65302372) is 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is CC(C)N(CC(F)(F)F)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is ASBPETKRYCKNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-7(2)15(6-11(12,13)14)8(16)5-10(3,4)9(17)18/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid?
2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 65302372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).