2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C7H5F7NO3- — CID 3676821

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H6F7NO3/c1-2(3(16)17)15-4(18)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,18)(H,16,17)/p-1
InChIKeyZPIAJABLAZAXBG-UHFFFAOYSA-M
MW284.11 g/mol
LogP0.07
Rot. Bonds4

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 3676821) has the molecular formula C7H5F7NO3- and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID3676821
Molecular FormulaC7H5F7NO3-
Molecular Weight284.11 g/mol
Exact Mass284.02
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H6F7NO3/c1-2(3(16)17)15-4(18)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,18)(H,16,17)/p-1
InChIKeyZPIAJABLAZAXBG-UHFFFAOYSA-M
XLogP0.07
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 3676821) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-].
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is ZPIAJABLAZAXBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6F7NO3/c1-2(3(16)17)15-4(18)5(8,9)6(10,11)7(12,13)14/h2H,1H3,(H,15,18)(H,16,17)/p-1.
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 284.11 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 3676821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).