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

C21H20F21NO3 — CID 58855368

IUPAC3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,14,14,14-henicosafluorotetradecyl 3-morpholin-4-ylpropanoate
SMILESO=C(CCN1CCOCC1)OCCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H20F21NO3/c22-12(23,2-6-46-11(44)1-3-43-4-7-45-8-5-43)13(24,25)9-14(26,27)17(32,33)20(38,39)18(34,35)15(28,29)10-16(30,31)19(36,37)21(40,41)42/h1-10H2
InChIKeyMKIQVPWLYDLHMJ-UHFFFAOYSA-N
MW733.35 g/mol
LogP7.70
Rot. Bonds16

About 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

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 (PubChem CID 58855368) has the molecular formula C21H20F21NO3 and a molecular weight of 733.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,14,14,14-henicosafluorotetradecyl 3-morpholin-4-ylpropanoate
PubChem CID58855368
Molecular FormulaC21H20F21NO3
Molecular Weight733.35 g/mol
Exact Mass733.11
IUPAC Name3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,14,14,14-henicosafluorotetradecyl 3-morpholin-4-ylpropanoate
SMILESO=C(CCN1CCOCC1)OCCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H20F21NO3/c22-12(23,2-6-46-11(44)1-3-43-4-7-45-8-5-43)13(24,25)9-14(26,27)17(32,33)20(38,39)18(34,35)15(28,29)10-16(30,31)19(36,37)21(40,41)42/h1-10H2
InChIKeyMKIQVPWLYDLHMJ-UHFFFAOYSA-N
XLogP7.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.35
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N,N-Dibutyl-beta-alanine 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 5463772
8-Morpholin-4-yloctyl 2,2-difluoropropanoate
CID 58341551
12-Morpholin-4-yldodecyl 2,2-difluoropropanoate
CID 58341584
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 58855387
3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecyl 3-morpholin-4-ylpropanoate
CID 58855407
(4,4,6,6,7,7,8,8,9,9,9-Undecafluoro-1-morpholin-4-ylnonan-2-yl) acetate
CID 58855412
3,3,4,4,6,6,7,7,8,8,8-Undecafluorooctyl 3-morpholin-4-ylpropanoate
CID 58855428
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate
CID 58855444
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate
CID 58855457
[1-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptoxy)-3-morpholin-4-ylpropan-2-yl] acetate
CID 58855460
(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
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9-tetradecafluorononanoate
CID 58855472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN1CCOCC1)OCCC(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MKIQVPWLYDLHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F21NO3/c22-12(23,2-6-46-11(44)1-3-43-4-7-45-8-5-43)13(24,25)9-14(26,27)17(32,33)20(38,39)18(34,35)15(28,29)10-16(30,31)19(36,37)21(40,41)42/h1-10H2.
What are the key properties of 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?
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 has a molecular weight of 733.35 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58855368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).