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

C11H17F4NO3 — CID 114169131

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C11H17F4NO3/c1-6(2)10(3,9(18)19)4-7(17)16-5-11(14,15)8(12)13/h6,8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAXPOVSIGRRVIBJ-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.14
Rot. Bonds7

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

2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid (PubChem CID 114169131) has the molecular formula C11H17F4NO3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid
PubChem CID114169131
Molecular FormulaC11H17F4NO3
Molecular Weight287.25 g/mol
Exact Mass287.11
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C11H17F4NO3/c1-6(2)10(3,9(18)19)4-7(17)16-5-11(14,15)8(12)13/h6,8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAXPOVSIGRRVIBJ-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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-(2,2,3,3-tetrafluoropropylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid (CID 114169131) is 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid is CC(C)C(C)(CC(=O)NCC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid?
The InChIKey is AXPOVSIGRRVIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F4NO3/c1-6(2)10(3,9(18)19)4-7(17)16-5-11(14,15)8(12)13/h6,8H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3,3-tetrafluoropropylamino)butanoic acid has a molecular weight of 287.25 g/mol, XLogP of 2.14, 7 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-(2,2,3,3-tetrafluoropropylamino)butanoic acid is sourced from PubChem (CID 114169131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).