2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid

C11H18F3NO3 — CID 55175138

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(2)10(3,9(17)18)6-8(16)15-5-4-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZWJPUJFDXHZPLG-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.19
Rot. Bonds6

About 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid (PubChem CID 55175138) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid
PubChem CID55175138
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(2)10(3,9(17)18)6-8(16)15-5-4-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZWJPUJFDXHZPLG-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid (CID 55175138) is 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid is CC(C)C(C)(CC(=O)NCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid?
The InChIKey is ZWJPUJFDXHZPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-7(2)10(3,9(17)18)6-8(16)15-5-4-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 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-(3,3,3-trifluoropropylamino)butanoic acid is sourced from PubChem (CID 55175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).