3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate

C19H20F17NO3 — CID 58855489

IUPAC3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 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)F
InChIInChI=1S/C19H20F17NO3/c20-12(21,2-6-40-11(38)1-3-37-4-7-39-8-5-37)13(22,23)9-14(24,25)17(31,32)19(35,36)18(33,34)15(26,27)10-16(28,29)30/h1-10H2
InChIKeyKLWAOAJQGWIOQM-UHFFFAOYSA-N
MW633.34 g/mol
LogP6.43
Rot. Bonds14

About 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate

3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate (PubChem CID 58855489) has the molecular formula C19H20F17NO3 and a molecular weight of 633.34 g/mol. Its IUPAC name is 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate
PubChem CID58855489
Molecular FormulaC19H20F17NO3
Molecular Weight633.34 g/mol
Exact Mass633.12
IUPAC Name3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 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)F
InChIInChI=1S/C19H20F17NO3/c20-12(21,2-6-40-11(38)1-3-37-4-7-39-8-5-37)13(22,23)9-14(24,25)17(31,32)19(35,36)18(33,34)15(26,27)10-16(28,29)30/h1-10H2
InChIKeyKLWAOAJQGWIOQM-UHFFFAOYSA-N
XLogP6.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate?
The IUPAC name of 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate (CID 58855489) is 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate.
What is the SMILES notation for 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate?
The canonical SMILES for 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 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)F.
What is the InChIKey of 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate?
The InChIKey is KLWAOAJQGWIOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F17NO3/c20-12(21,2-6-40-11(38)1-3-37-4-7-39-8-5-37)13(22,23)9-14(24,25)17(31,32)19(35,36)18(33,34)15(26,27)10-16(28,29)30/h1-10H2.
What are the key properties of 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate?
3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate has a molecular weight of 633.34 g/mol, XLogP of 6.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-heptadecafluorododecyl 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 58855489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).