2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

C9H12F5NO3 — CID 21072483

IUPAC2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-7(2,6(17)18)5(16)15-4-3-8(10,11)9(12,13)14/h3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKEFLBCHAXAFJPM-UHFFFAOYSA-N
MW277.19 g/mol
LogP1.80
Rot. Bonds5

About 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (PubChem CID 21072483) has the molecular formula C9H12F5NO3 and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
PubChem CID21072483
Molecular FormulaC9H12F5NO3
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Name2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-7(2,6(17)18)5(16)15-4-3-8(10,11)9(12,13)14/h3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKEFLBCHAXAFJPM-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (CID 21072483) is 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is CC(C)(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The InChIKey is KEFLBCHAXAFJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO3/c1-7(2,6(17)18)5(16)15-4-3-8(10,11)9(12,13)14/h3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid has a molecular weight of 277.19 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is sourced from PubChem (CID 21072483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).