(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate

C17H18F15NO3 — CID 58855508

IUPAC(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F15NO3/c1-9(34)36-10(7-33-2-4-35-5-3-33)6-11(18,19)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h10H,2-8H2,1H3
InChIKeyVLLZULTVPGOMII-UHFFFAOYSA-N
MW569.31 g/mol
LogP5.40
Rot. Bonds11

About (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate

(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate (PubChem CID 58855508) has the molecular formula C17H18F15NO3 and a molecular weight of 569.31 g/mol. Its IUPAC name is (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate.

Molecular Properties

Compound Name(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate
PubChem CID58855508
Molecular FormulaC17H18F15NO3
Molecular Weight569.31 g/mol
Exact Mass569.10
IUPAC Name(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H18F15NO3/c1-9(34)36-10(7-33-2-4-35-5-3-33)6-11(18,19)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h10H,2-8H2,1H3
InChIKeyVLLZULTVPGOMII-UHFFFAOYSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 55.40
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 (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate?
The IUPAC name of (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate (CID 58855508) is (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate.
What is the SMILES notation for (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate?
The canonical SMILES for (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate is CC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate?
The InChIKey is VLLZULTVPGOMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F15NO3/c1-9(34)36-10(7-33-2-4-35-5-3-33)6-11(18,19)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h10H,2-8H2,1H3.
What are the key properties of (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate?
(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate has a molecular weight of 569.31 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate is sourced from PubChem (CID 58855508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).