2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid

C7H6F7NO3 — CID 3676822

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid
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)
InChIKeyZPIAJABLAZAXBG-UHFFFAOYSA-N
MW285.12 g/mol
LogP1.41
Rot. Bonds4

About 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid

2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid (PubChem CID 3676822) has the molecular formula C7H6F7NO3 and a molecular weight of 285.12 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid
PubChem CID3676822
Molecular FormulaC7H6F7NO3
Molecular Weight285.12 g/mol
Exact Mass285.02
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid
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)
InChIKeyZPIAJABLAZAXBG-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 51.41
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-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid (CID 3676822) is 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid 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)propanoic acid?
The InChIKey is ZPIAJABLAZAXBG-UHFFFAOYSA-N. 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).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid?
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid has a molecular weight of 285.12 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoic acid is sourced from PubChem (CID 3676822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).