2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid

C13H22F3NO3 — CID 115515712

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H22F3NO3/c1-9(2)12(3,11(19)20)8-10(18)17-7-5-4-6-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWXZCAIDPWSAWOR-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.97
Rot. Bonds8

About 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid (PubChem CID 115515712) 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-(5,5,5-trifluoropentylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid
PubChem CID115515712
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H22F3NO3/c1-9(2)12(3,11(19)20)8-10(18)17-7-5-4-6-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWXZCAIDPWSAWOR-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid (CID 115515712) is 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid is CC(C)C(C)(CC(=O)NCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid?
The InChIKey is WXZCAIDPWSAWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-9(2)12(3,11(19)20)8-10(18)17-7-5-4-6-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.97, 8 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-(5,5,5-trifluoropentylamino)butanoic acid is sourced from PubChem (CID 115515712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).