3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H7F14NO3 — CID 91736151

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F14NO3/c12-6(13,8(16,17)10(20,21)22)4(27)26-2-1-3-29-5(28)7(14,15)9(18,19)11(23,24)25/h1-3H2,(H,26,27)
InChIKeyDWCOAJWZQZMFTA-UHFFFAOYSA-N
MW467.15 g/mol
LogP3.70
Rot. Bonds8

About 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate

3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91736151) has the molecular formula C11H7F14NO3 and a molecular weight of 467.15 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91736151
Molecular FormulaC11H7F14NO3
Molecular Weight467.15 g/mol
Exact Mass467.02
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F14NO3/c12-6(13,8(16,17)10(20,21)22)4(27)26-2-1-3-29-5(28)7(14,15)9(18,19)11(23,24)25/h1-3H2,(H,26,27)
InChIKeyDWCOAJWZQZMFTA-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.15
LogP ≤ 53.70
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 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91736151) is 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCCCOC(=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 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DWCOAJWZQZMFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F14NO3/c12-6(13,8(16,17)10(20,21)22)4(27)26-2-1-3-29-5(28)7(14,15)9(18,19)11(23,24)25/h1-3H2,(H,26,27).
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 467.15 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91736151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).