4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol

C17H18F17NO2 — CID 58855502

IUPAC4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol
SMILESOC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F17NO2/c18-10(19,5-9(36)6-35-1-3-37-4-2-35)7-11(20,21)14(26,27)16(30,31)15(28,29)12(22,23)8-13(24,25)17(32,33)34/h9,36H,1-8H2
InChIKeyVLUVJLLTAFMPMV-UHFFFAOYSA-N
MW591.30 g/mol
LogP5.86
Rot. Bonds12

About 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol

4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol (PubChem CID 58855502) has the molecular formula C17H18F17NO2 and a molecular weight of 591.30 g/mol. Its IUPAC name is 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol.

Molecular Properties

Compound Name4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol
PubChem CID58855502
Molecular FormulaC17H18F17NO2
Molecular Weight591.30 g/mol
Exact Mass591.11
IUPAC Name4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol
SMILESOC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F17NO2/c18-10(19,5-9(36)6-35-1-3-37-4-2-35)7-11(20,21)14(26,27)16(30,31)15(28,29)12(22,23)8-13(24,25)17(32,33)34/h9,36H,1-8H2
InChIKeyVLUVJLLTAFMPMV-UHFFFAOYSA-N
XLogP5.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.30
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol?
The IUPAC name of 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol (CID 58855502) is 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol.
What is the SMILES notation for 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol?
The canonical SMILES for 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol is OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol?
The InChIKey is VLUVJLLTAFMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F17NO2/c18-10(19,5-9(36)6-35-1-3-37-4-2-35)7-11(20,21)14(26,27)16(30,31)15(28,29)12(22,23)8-13(24,25)17(32,33)34/h9,36H,1-8H2.
What are the key properties of 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol?
4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol has a molecular weight of 591.30 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-heptadecafluoro-1-morpholin-4-yltridecan-2-ol is sourced from PubChem (CID 58855502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).