2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide

C13H12F14N2O2 — CID 3089628

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide
SMILESO=C(NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F14N2O2/c14-8(15,10(18,19)12(22,23)24)6(30)28-4-2-1-3-5-29-7(31)9(16,17)11(20,21)13(25,26)27/h1-5H2,(H,28,30)(H,29,31)
InChIKeyHSZXWSFEBIXCLM-UHFFFAOYSA-N
MW494.22 g/mol
LogP4.05
Rot. Bonds10

About 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide (PubChem CID 3089628) has the molecular formula C13H12F14N2O2 and a molecular weight of 494.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide
PubChem CID3089628
Molecular FormulaC13H12F14N2O2
Molecular Weight494.22 g/mol
Exact Mass494.07
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide
SMILESO=C(NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F14N2O2/c14-8(15,10(18,19)12(22,23)24)6(30)28-4-2-1-3-5-29-7(31)9(16,17)11(20,21)13(25,26)27/h1-5H2,(H,28,30)(H,29,31)
InChIKeyHSZXWSFEBIXCLM-UHFFFAOYSA-N
XLogP4.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.22
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide (CID 3089628) is 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide is O=C(NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide?
The InChIKey is HSZXWSFEBIXCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F14N2O2/c14-8(15,10(18,19)12(22,23)24)6(30)28-4-2-1-3-5-29-7(31)9(16,17)11(20,21)13(25,26)27/h1-5H2,(H,28,30)(H,29,31).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide has a molecular weight of 494.22 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl]butanamide is sourced from PubChem (CID 3089628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).