(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate

C18H18F17NO2 — CID 88645083

IUPAC(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate
SMILESCC(=O)OC(CN1CCCCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H18F17NO2/c1-9(37)38-10(8-36-5-3-2-4-6-36)7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-8H2,1H3
InChIKeyXFXUFZGWEFBRGO-UHFFFAOYSA-N
MW603.31 g/mol
LogP6.80
Rot. Bonds11

About (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate (PubChem CID 88645083) has the molecular formula C18H18F17NO2 and a molecular weight of 603.31 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate
PubChem CID88645083
Molecular FormulaC18H18F17NO2
Molecular Weight603.31 g/mol
Exact Mass603.11
IUPAC Name(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate
SMILESCC(=O)OC(CN1CCCCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H18F17NO2/c1-9(37)38-10(8-36-5-3-2-4-6-36)7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-8H2,1H3
InChIKeyXFXUFZGWEFBRGO-UHFFFAOYSA-N
XLogP6.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.31
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate with MolForge

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Related Compounds

Cyclododecyl 2-(piperidin-1-YL)acetate
CID 3753358
2a{[2a(Acetyloxy)a3-(perfluorododecyl)propyl]dimethylazaniumyl}acetate
CID 162396523
2-(Acetyloxy)-N-(carboxymethyl)-N,N-dimethyl-3-(perfluorohexadecyl)-1-propanaminium
CID 162396598
1-(2-(Cyclododecyloxy)-2-oxoethyl)-1-methylpiperidin-1-ium iodide
CID 44655086
Octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
CID 11112922
8-Morpholin-4-yloctyl 2,2-difluoropropanoate
CID 58341551
8-Piperidin-1-yloctyl 2,2-difluoropropanoate
CID 58341561
12-Piperidin-1-yldodecyl 2,2-difluoropropanoate
CID 58341581
12-Morpholin-4-yldodecyl 2,2-difluoropropanoate
CID 58341584
6-Morpholin-4-ylhexyl 2,2-difluoropropanoate
CID 58341585
(4,4,6,6,7,7,7-Heptafluoro-1-morpholin-4-ylheptan-2-yl) formate
CID 58855365
3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,14,14,14-Henicosafluorotetradecyl 3-morpholin-4-ylpropanoate
CID 58855368

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate (CID 88645083) is (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate is CC(=O)OC(CN1CCCCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate?
The InChIKey is XFXUFZGWEFBRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F17NO2/c1-9(37)38-10(8-36-5-3-2-4-6-36)7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-8H2,1H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate?
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate has a molecular weight of 603.31 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-piperidin-1-ylundecan-2-yl) acetate is sourced from PubChem (CID 88645083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).