(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate

C17H22F11NO2 — CID 59204038

IUPAC(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H22F11NO2/c1-10(2)12(31-11(30)6-9-29-7-4-3-5-8-29)13(18,19)14(20,21)15(22,23)16(24,25)17(26,27)28/h10,12H,3-9H2,1-2H3
InChIKeyJDXUNJKEVTVSLN-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.53
Rot. Bonds9

About (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate

(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate (PubChem CID 59204038) has the molecular formula C17H22F11NO2 and a molecular weight of 481.35 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate
PubChem CID59204038
Molecular FormulaC17H22F11NO2
Molecular Weight481.35 g/mol
Exact Mass481.15
IUPAC Name(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H22F11NO2/c1-10(2)12(31-11(30)6-9-29-7-4-3-5-8-29)13(18,19)14(20,21)15(22,23)16(24,25)17(26,27)28/h10,12H,3-9H2,1-2H3
InChIKeyJDXUNJKEVTVSLN-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate (CID 59204038) is (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate is CC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate?
The InChIKey is JDXUNJKEVTVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F11NO2/c1-10(2)12(31-11(30)6-9-29-7-4-3-5-8-29)13(18,19)14(20,21)15(22,23)16(24,25)17(26,27)28/h10,12H,3-9H2,1-2H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate?
(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate has a molecular weight of 481.35 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 59204038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).