3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate

C17H18F15NO3 — CID 58855407

IUPAC3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 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)F
InChIInChI=1S/C17H18F15NO3/c18-11(19,2-6-36-10(34)1-3-33-4-7-35-8-5-33)12(20,21)9-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h1-9H2
InChIKeyIZQNPSBTWOAPKZ-UHFFFAOYSA-N
MW569.31 g/mol
LogP5.41
Rot. Bonds12

About 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate

3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate (PubChem CID 58855407) has the molecular formula C17H18F15NO3 and a molecular weight of 569.31 g/mol. Its IUPAC name is 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate
PubChem CID58855407
Molecular FormulaC17H18F15NO3
Molecular Weight569.31 g/mol
Exact Mass569.10
IUPAC Name3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 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)F
InChIInChI=1S/C17H18F15NO3/c18-11(19,2-6-36-10(34)1-3-33-4-7-35-8-5-33)12(20,21)9-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h1-9H2
InChIKeyIZQNPSBTWOAPKZ-UHFFFAOYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 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
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
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 58855387
(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 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate?
The IUPAC name of 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate (CID 58855407) is 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate.
What is the SMILES notation for 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate?
The canonical SMILES for 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 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)F.
What is the InChIKey of 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate?
The InChIKey is IZQNPSBTWOAPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F15NO3/c18-11(19,2-6-36-10(34)1-3-33-4-7-35-8-5-33)12(20,21)9-13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h1-9H2.
What are the key properties of 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate?
3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate has a molecular weight of 569.31 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 58855407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).