4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate

C11H8F12INO3 — CID 11114397

IUPAC4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate
SMILESO=C(OCCCCI)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C11H8F12INO3/c12-6(13,5(26)27-4-2-1-3-24)7(14,15)25-8(16,17)10(20,21)28-11(22,23)9(25,18)19/h1-4H2
InChIKeyZPHRTWXHEMWBFK-UHFFFAOYSA-N
MW557.07 g/mol
LogP4.68
Rot. Bonds7

About 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate

4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate (PubChem CID 11114397) has the molecular formula C11H8F12INO3 and a molecular weight of 557.07 g/mol. Its IUPAC name is 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate.

Molecular Properties

Compound Name4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate
PubChem CID11114397
Molecular FormulaC11H8F12INO3
Molecular Weight557.07 g/mol
Exact Mass556.94
IUPAC Name4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate
SMILESO=C(OCCCCI)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C11H8F12INO3/c12-6(13,5(26)27-4-2-1-3-24)7(14,15)25-8(16,17)10(20,21)28-11(22,23)9(25,18)19/h1-4H2
InChIKeyZPHRTWXHEMWBFK-UHFFFAOYSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-Tetrafluoropropyl 3-morpholin-4-ylpropanoate
CID 58855425
2,2,3,3,4,4,4-Heptafluorobutyl 3-morpholin-4-ylpropanoate
CID 59012970
2,2,3,3,3-Pentafluoropropyl 3-morpholin-4-ylpropanoate
CID 59855624
Ethyl 2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 145067995
4-Iodobutyl 2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)acetate
CID 172773938

Frequently Asked Questions

What is the IUPAC name of 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate?
The IUPAC name of 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate (CID 11114397) is 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate.
What is the SMILES notation for 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate?
The canonical SMILES for 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate is O=C(OCCCCI)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate?
The InChIKey is ZPHRTWXHEMWBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12INO3/c12-6(13,5(26)27-4-2-1-3-24)7(14,15)25-8(16,17)10(20,21)28-11(22,23)9(25,18)19/h1-4H2.
What are the key properties of 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate?
4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate has a molecular weight of 557.07 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodobutyl 2,2,3,3-tetrafluoro-3-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)propanoate is sourced from PubChem (CID 11114397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).