2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine

C9H4F14INO — CID 139806435

IUPAC2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine
SMILESFC(F)(I)CC(F)(F)CC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C9H4F14INO/c10-3(11,1-4(12,13)24)2-5(14,15)25-6(16,17)8(20,21)26-9(22,23)7(25,18)19/h1-2H2
InChIKeyLGDXNFFLENGTIM-UHFFFAOYSA-N
MW535.01 g/mol
LogP5.73
Rot. Bonds5

About 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine

2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine (PubChem CID 139806435) has the molecular formula C9H4F14INO and a molecular weight of 535.01 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine
PubChem CID139806435
Molecular FormulaC9H4F14INO
Molecular Weight535.01 g/mol
Exact Mass534.91
IUPAC Name2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine
SMILESFC(F)(I)CC(F)(F)CC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C9H4F14INO/c10-3(11,1-4(12,13)24)2-5(14,15)25-6(16,17)8(20,21)26-9(22,23)7(25,18)19/h1-2H2
InChIKeyLGDXNFFLENGTIM-UHFFFAOYSA-N
XLogP5.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine?
The IUPAC name of 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine (CID 139806435) is 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine.
What is the SMILES notation for 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine?
The canonical SMILES for 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine is FC(F)(I)CC(F)(F)CC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine?
The InChIKey is LGDXNFFLENGTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F14INO/c10-3(11,1-4(12,13)24)2-5(14,15)25-6(16,17)8(20,21)26-9(22,23)7(25,18)19/h1-2H2.
What are the key properties of 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine?
2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine has a molecular weight of 535.01 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,3,3,5,5-hexafluoro-5-iodopentyl)morpholine is sourced from PubChem (CID 139806435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).