4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol

C19H22F17NO3 — CID 58855432

IUPAC4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol
SMILESOC(COCCN1CCOCC1)CC(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/C19H22F17NO3/c20-12(21,7-11(38)8-40-6-3-37-1-4-39-5-2-37)13(22,23)9-14(24,25)17(31,32)19(35,36)18(33,34)15(26,27)10-16(28,29)30/h11,38H,1-10H2
InChIKeyYDSJILBCURJJQT-UHFFFAOYSA-N
MW635.35 g/mol
LogP5.88
Rot. Bonds15

About 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol

4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol (PubChem CID 58855432) has the molecular formula C19H22F17NO3 and a molecular weight of 635.35 g/mol. Its IUPAC name is 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol.

Molecular Properties

Compound Name4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol
PubChem CID58855432
Molecular FormulaC19H22F17NO3
Molecular Weight635.35 g/mol
Exact Mass635.13
IUPAC Name4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol
SMILESOC(COCCN1CCOCC1)CC(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/C19H22F17NO3/c20-12(21,7-11(38)8-40-6-3-37-1-4-39-5-2-37)13(22,23)9-14(24,25)17(31,32)19(35,36)18(33,34)15(26,27)10-16(28,29)30/h11,38H,1-10H2
InChIKeyYDSJILBCURJJQT-UHFFFAOYSA-N
XLogP5.88
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol?
The IUPAC name of 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol (CID 58855432) is 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol.
What is the SMILES notation for 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol?
The canonical SMILES for 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol is OC(COCCN1CCOCC1)CC(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 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol?
The InChIKey is YDSJILBCURJJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F17NO3/c20-12(21,7-11(38)8-40-6-3-37-1-4-39-5-2-37)13(22,23)9-14(24,25)17(31,32)19(35,36)18(33,34)15(26,27)10-16(28,29)30/h11,38H,1-10H2.
What are the key properties of 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol?
4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol has a molecular weight of 635.35 g/mol, XLogP of 5.88, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,7,7,8,8,9,9,10,10,11,11,13,13,13-heptadecafluoro-1-(2-morpholin-4-ylethoxy)tridecan-2-ol is sourced from PubChem (CID 58855432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).