3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid

C11H7F14NO3 — CID 130266698

IUPAC3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid
SMILESO=C(O)CCOCC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H7F14NO3/c12-5(13,3-29-2-1-4(27)28)9(20,21)26-10(22,23)7(16,17)6(14,15)8(18,19)11(26,24)25/h1-3H2,(H,27,28)
InChIKeyCNPJXKJZNNMAOP-UHFFFAOYSA-N
MW467.15 g/mol
LogP4.11
Rot. Bonds7

About 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid

3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid (PubChem CID 130266698) has the molecular formula C11H7F14NO3 and a molecular weight of 467.15 g/mol. Its IUPAC name is 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid
PubChem CID130266698
Molecular FormulaC11H7F14NO3
Molecular Weight467.15 g/mol
Exact Mass467.02
IUPAC Name3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid
SMILESO=C(O)CCOCC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H7F14NO3/c12-5(13,3-29-2-1-4(27)28)9(20,21)26-10(22,23)7(16,17)6(14,15)8(18,19)11(26,24)25/h1-3H2,(H,27,28)
InChIKeyCNPJXKJZNNMAOP-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.15
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid?
The IUPAC name of 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid (CID 130266698) is 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid?
The canonical SMILES for 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid is O=C(O)CCOCC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid?
The InChIKey is CNPJXKJZNNMAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F14NO3/c12-5(13,3-29-2-1-4(27)28)9(20,21)26-10(22,23)7(16,17)6(14,15)8(18,19)11(26,24)25/h1-3H2,(H,27,28).
What are the key properties of 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid?
3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid has a molecular weight of 467.15 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-2,2,3,3-tetrafluoropropoxy]propanoic acid is sourced from PubChem (CID 130266698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).