2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate

C16H14F17NO3 — CID 58855387

IUPAC2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
SMILESO=C(OCCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F17NO3/c17-9(18,7-10(19,20)13(25,26)15(29,30)16(31,32)33)12(23,24)14(27,28)11(21,22)8(35)37-6-3-34-1-4-36-5-2-34/h1-7H2
InChIKeyISGYQVYAYFHUSR-UHFFFAOYSA-N
MW591.26 g/mol
LogP5.26
Rot. Bonds11

About 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate

2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate (PubChem CID 58855387) has the molecular formula C16H14F17NO3 and a molecular weight of 591.26 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
PubChem CID58855387
Molecular FormulaC16H14F17NO3
Molecular Weight591.26 g/mol
Exact Mass591.07
IUPAC Name2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
SMILESO=C(OCCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F17NO3/c17-9(18,7-10(19,20)13(25,26)15(29,30)16(31,32)33)12(23,24)14(27,28)11(21,22)8(35)37-6-3-34-1-4-36-5-2-34/h1-7H2
InChIKeyISGYQVYAYFHUSR-UHFFFAOYSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 58855369
2-Morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 58855375
3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecyl 3-morpholin-4-ylpropanoate
CID 58855407
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 58855414
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,7-undecafluoroheptanoate
CID 58855424
3,3,4,4,6,6,7,7,8,8,8-Undecafluorooctyl 3-morpholin-4-ylpropanoate
CID 58855428
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,7-undecafluoroheptanoate
CID 58855431
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate
CID 58855438
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7-decafluoroheptanoate
CID 58855439
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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
The IUPAC name of 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate (CID 58855387) is 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
The canonical SMILES for 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate is O=C(OCCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
The InChIKey is ISGYQVYAYFHUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F17NO3/c17-9(18,7-10(19,20)13(25,26)15(29,30)16(31,32)33)12(23,24)14(27,28)11(21,22)8(35)37-6-3-34-1-4-36-5-2-34/h1-7H2.
What are the key properties of 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate?
2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate has a molecular weight of 591.26 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate is sourced from PubChem (CID 58855387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).