[4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate

C18H18F17NO3 — CID 58855507

IUPAC[4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F17NO3/c1-9(37)39-10(7-36-2-4-38-5-3-36)6-11(19,20)8-12(21,22)14(24,25)16(28,29)15(26,27)13(23,17(30,31)32)18(33,34)35/h10H,2-8H2,1H3
InChIKeyHMYURMBVHAQQLZ-UHFFFAOYSA-N
MW619.31 g/mol
LogP6.04
Rot. Bonds11

About [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate

[4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate (PubChem CID 58855507) has the molecular formula C18H18F17NO3 and a molecular weight of 619.31 g/mol. Its IUPAC name is [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate.

Molecular Properties

Compound Name[4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate
PubChem CID58855507
Molecular FormulaC18H18F17NO3
Molecular Weight619.31 g/mol
Exact Mass619.10
IUPAC Name[4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F17NO3/c1-9(37)39-10(7-36-2-4-38-5-3-36)6-11(19,20)8-12(21,22)14(24,25)16(28,29)15(26,27)13(23,17(30,31)32)18(33,34)35/h10H,2-8H2,1H3
InChIKeyHMYURMBVHAQQLZ-UHFFFAOYSA-N
XLogP6.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.31
LogP ≤ 56.04
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 [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate?
The IUPAC name of [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate (CID 58855507) is [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate.
What is the SMILES notation for [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate?
The canonical SMILES for [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-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)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate?
The InChIKey is HMYURMBVHAQQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F17NO3/c1-9(37)39-10(7-36-2-4-38-5-3-36)6-11(19,20)8-12(21,22)14(24,25)16(28,29)15(26,27)13(23,17(30,31)32)18(33,34)35/h10H,2-8H2,1H3.
What are the key properties of [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate?
[4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate has a molecular weight of 619.31 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,6,6,7,7,8,8,9,9,10,11,11,11-tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate is sourced from PubChem (CID 58855507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).