[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

C18H22F13NO4 — CID 58855401

IUPAC[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F13NO4/c1-13(17(26,27)28,18(29,30)31)12(33)36-11(9-35-7-4-32-2-5-34-6-3-32)8-14(19,20)15(21,22)10-16(23,24)25/h11H,2-10H2,1H3
InChIKeyWXMLDCJCFGIYTA-UHFFFAOYSA-N
MW563.35 g/mol
LogP4.99
Rot. Bonds11

About [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate

[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (PubChem CID 58855401) has the molecular formula C18H22F13NO4 and a molecular weight of 563.35 g/mol. Its IUPAC name is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
PubChem CID58855401
Molecular FormulaC18H22F13NO4
Molecular Weight563.35 g/mol
Exact Mass563.13
IUPAC Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
SMILESCC(C(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F13NO4/c1-13(17(26,27)28,18(29,30)31)12(33)36-11(9-35-7-4-32-2-5-34-6-3-32)8-14(19,20)15(21,22)10-16(23,24)25/h11H,2-10H2,1H3
InChIKeyWXMLDCJCFGIYTA-UHFFFAOYSA-N
XLogP4.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.35
LogP ≤ 54.99
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'}

Analyze [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate with MolForge

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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] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate (CID 58855401) is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The canonical SMILES for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is CC(C(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The InChIKey is WXMLDCJCFGIYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F13NO4/c1-13(17(26,27)28,18(29,30)31)12(33)36-11(9-35-7-4-32-2-5-34-6-3-32)8-14(19,20)15(21,22)10-16(23,24)25/h11H,2-10H2,1H3.
What are the key properties of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate has a molecular weight of 563.35 g/mol, XLogP of 4.99, 11 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] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 58855401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).