[4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate

C19H22F15NO4 — CID 58855481

IUPAC[4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H22F15NO4/c1-11(36)39-12(9-38-7-4-35-2-5-37-6-3-35)8-13(20,21)14(22,23)10-15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h12H,2-10H2,1H3
InChIKeyQSLHYQKZRRMDEB-UHFFFAOYSA-N
MW613.36 g/mol
LogP5.42
Rot. Bonds14

About [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate

[4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate (PubChem CID 58855481) has the molecular formula C19H22F15NO4 and a molecular weight of 613.36 g/mol. Its IUPAC name is [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate.

Molecular Properties

Compound Name[4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate
PubChem CID58855481
Molecular FormulaC19H22F15NO4
Molecular Weight613.36 g/mol
Exact Mass613.13
IUPAC Name[4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H22F15NO4/c1-11(36)39-12(9-38-7-4-35-2-5-37-6-3-35)8-13(20,21)14(22,23)10-15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h12H,2-10H2,1H3
InChIKeyQSLHYQKZRRMDEB-UHFFFAOYSA-N
XLogP5.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Octan-2-yl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
CID 11112922
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
CID 58855392
2-Morpholino-1-{(2,2,3,3,4,4,5,5-octafluoropentyloxy)-methyl}ethyl acetate
CID 58855397
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 58855401
(4,4,6,6,7,7,8,8,9,9,9-Undecafluoro-1-morpholin-4-ylnonan-2-yl) acetate
CID 58855412
[4,4,5,5,6,7,7,7-Octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate
CID 58855418
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] butanoate
CID 58855421
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate
CID 58855444
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] octanoate
CID 58855445
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate
CID 58855450
[1-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate
CID 58855460
[1-Morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] butanoate
CID 58855462

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate?
The IUPAC name of [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate (CID 58855481) is [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate.
What is the SMILES notation for [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate?
The canonical SMILES for [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate is CC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate?
The InChIKey is QSLHYQKZRRMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F15NO4/c1-11(36)39-12(9-38-7-4-35-2-5-37-6-3-35)8-13(20,21)14(22,23)10-15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h12H,2-10H2,1H3.
What are the key properties of [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate?
[4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate has a molecular weight of 613.36 g/mol, XLogP of 5.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-(2-morpholin-4-ylethoxy)undecan-2-yl] acetate is sourced from PubChem (CID 58855481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).