1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane

C14F28I2O4 — CID 139632990

About 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane

1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane (PubChem CID 139632990) has the molecular formula C14F28I2O4 and a molecular weight of 1017.90 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane
• PubChem CID: 139632990
• Molecular Formula: C14F28I2O4
• Molecular Weight: 1017.90 g/mol
• Exact Mass: 1017.74
• IUPAC Name: 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane
• SMILES: FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)I)C(F)(F)OC(F)(F)C(F)(F)I
• InChI: InChI=1S/C14F28I2O4/c15-1(16,9(31,32)45-3(19,5(21,22)23)11(35,36)47-13(39,40)7(27,28)43)2(17,18)10(33,34)46-4(20,6(24,25)26)12(37,38)48-14(41,42)8(29,30)44
• InChIKey: LPPNKPLVPVNCOK-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.90
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane?

The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane (CID 139632990) is 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane.

What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane?

The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane is FC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)I)C(F)(F)OC(F)(F)C(F)(F)I.

What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane?

The InChIKey is LPPNKPLVPVNCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14F28I2O4/c15-1(16,9(31,32)45-3(19,5(21,22)23)11(35,36)47-13(39,40)7(27,28)43)2(17,18)10(33,34)46-4(20,6(24,25)26)12(37,38)48-14(41,42)8(29,30)44.

What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane?

1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane has a molecular weight of 1017.90 g/mol, XLogP of 10.39, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4-octafluoro-1,4-bis[[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-iodoethoxy)propan-2-yl]oxy]butane is sourced from PubChem (CID 139632990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).