[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate

C18H28F7NO4 — CID 58855495

IUPAC[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C18H28F7NO4/c1-15(2,3)14(27)30-13(11-29-9-6-26-4-7-28-8-5-26)10-16(19,20)17(21,22)12-18(23,24)25/h13H,4-12H2,1-3H3
InChIKeyNLGTWMDAYWBHFA-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.91
Rot. Bonds10

About [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate

[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate (PubChem CID 58855495) has the molecular formula C18H28F7NO4 and a molecular weight of 455.41 g/mol. Its IUPAC name is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate
PubChem CID58855495
Molecular FormulaC18H28F7NO4
Molecular Weight455.41 g/mol
Exact Mass455.19
IUPAC Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C18H28F7NO4/c1-15(2,3)14(27)30-13(11-29-9-6-26-4-7-28-8-5-26)10-16(19,20)17(21,22)12-18(23,24)25/h13H,4-12H2,1-3H3
InChIKeyNLGTWMDAYWBHFA-UHFFFAOYSA-N
XLogP3.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate (CID 58855495) is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is NLGTWMDAYWBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F7NO4/c1-15(2,3)14(27)30-13(11-29-9-6-26-4-7-28-8-5-26)10-16(19,20)17(21,22)12-18(23,24)25/h13H,4-12H2,1-3H3.
What are the key properties of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate?
[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 455.41 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58855495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).