(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate

C19H20F17NO3 — CID 58855465

IUPAC(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C19H20F17NO3/c1-10(38)40-11(7-37-2-4-39-5-3-37)6-12(20,21)8-13(22,23)16(28,29)18(32,33)17(30,31)14(24,25)9-15(26,27)19(34,35)36/h11H,2-9H2,1H3
InChIKeyXGUIVJYPUICDIU-UHFFFAOYSA-N
MW633.34 g/mol
LogP6.43
Rot. Bonds13

About (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate

(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate (PubChem CID 58855465) has the molecular formula C19H20F17NO3 and a molecular weight of 633.34 g/mol. Its IUPAC name is (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate.

Molecular Properties

Compound Name(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate
PubChem CID58855465
Molecular FormulaC19H20F17NO3
Molecular Weight633.34 g/mol
Exact Mass633.12
IUPAC Name(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C19H20F17NO3/c1-10(38)40-11(7-37-2-4-39-5-3-37)6-12(20,21)8-13(22,23)16(28,29)18(32,33)17(30,31)14(24,25)9-15(26,27)19(34,35)36/h11H,2-9H2,1H3
InChIKeyXGUIVJYPUICDIU-UHFFFAOYSA-N
XLogP6.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.34
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate with MolForge

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Related Compounds

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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 (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate?
The IUPAC name of (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate (CID 58855465) is (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate.
What is the SMILES notation for (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate?
The canonical SMILES for (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate is CC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate?
The InChIKey is XGUIVJYPUICDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F17NO3/c1-10(38)40-11(7-37-2-4-39-5-3-37)6-12(20,21)8-13(22,23)16(28,29)18(32,33)17(30,31)14(24,25)9-15(26,27)19(34,35)36/h11H,2-9H2,1H3.
What are the key properties of (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate?
(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate has a molecular weight of 633.34 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate is sourced from PubChem (CID 58855465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).