2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

C7H7F6NO3 — CID 21072487

IUPAC2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESCC(F)(C(=O)O)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F6NO3/c1-5(8,4(16)17)3(15)14-2-6(9,10)7(11,12)13/h2H2,1H3,(H,14,15)(H,16,17)
InChIKeyTYYRKSQRRDQZTH-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.11
Rot. Bonds4

About 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (PubChem CID 21072487) has the molecular formula C7H7F6NO3 and a molecular weight of 267.12 g/mol. Its IUPAC name is 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.

Molecular Properties

Compound Name2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
PubChem CID21072487
Molecular FormulaC7H7F6NO3
Molecular Weight267.12 g/mol
Exact Mass267.03
IUPAC Name2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESCC(F)(C(=O)O)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F6NO3/c1-5(8,4(16)17)3(15)14-2-6(9,10)7(11,12)13/h2H2,1H3,(H,14,15)(H,16,17)
InChIKeyTYYRKSQRRDQZTH-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.11
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-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The IUPAC name of 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (CID 21072487) is 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.
What is the SMILES notation for 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The canonical SMILES for 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is CC(F)(C(=O)O)C(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The InChIKey is TYYRKSQRRDQZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6NO3/c1-5(8,4(16)17)3(15)14-2-6(9,10)7(11,12)13/h2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid has a molecular weight of 267.12 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is sourced from PubChem (CID 21072487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).