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

C13H18F7NO3 — CID 91739902

IUPAChexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F7NO3/c1-2-3-4-5-8-24-9(22)6-7-21-10(23)11(14,15)12(16,17)13(18,19)20/h2-8H2,1H3,(H,21,23)
InChIKeyHOGAAYZDAGRTRS-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.45
Rot. Bonds10

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

hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91739902) has the molecular formula C13H18F7NO3 and a molecular weight of 369.28 g/mol. Its IUPAC name is hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Namehexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91739902
Molecular FormulaC13H18F7NO3
Molecular Weight369.28 g/mol
Exact Mass369.12
IUPAC Namehexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F7NO3/c1-2-3-4-5-8-24-9(22)6-7-21-10(23)11(14,15)12(16,17)13(18,19)20/h2-8H2,1H3,(H,21,23)
InChIKeyHOGAAYZDAGRTRS-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91739902) is hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is HOGAAYZDAGRTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F7NO3/c1-2-3-4-5-8-24-9(22)6-7-21-10(23)11(14,15)12(16,17)13(18,19)20/h2-8H2,1H3,(H,21,23).
What are the key properties of hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 369.28 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91739902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).