1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane

C11H3F20I — CID 134937084

IUPAC1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(C(I)CC(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H3F20I/c12-3(7(17,18)19,8(20,21)22)1-2(32)4(9(23,24)25,10(26,27)28)5(13,14)6(15,16)11(29,30)31/h2H,1H2
InChIKeyYOCAIFZOXIULCW-UHFFFAOYSA-N
MW642.01 g/mol
LogP7.96
Rot. Bonds5

About 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane

1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane (PubChem CID 134937084) has the molecular formula C11H3F20I and a molecular weight of 642.01 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane
PubChem CID134937084
Molecular FormulaC11H3F20I
Molecular Weight642.01 g/mol
Exact Mass641.90
IUPAC Name1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(C(I)CC(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H3F20I/c12-3(7(17,18)19,8(20,21)22)1-2(32)4(9(23,24)25,10(26,27)28)5(13,14)6(15,16)11(29,30)31/h2H,1H2
InChIKeyYOCAIFZOXIULCW-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.01
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane?
The IUPAC name of 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane (CID 134937084) is 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane?
The canonical SMILES for 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane is FC(F)(F)C(F)(F)C(F)(F)C(C(I)CC(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane?
The InChIKey is YOCAIFZOXIULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F20I/c12-3(7(17,18)19,8(20,21)22)1-2(32)4(9(23,24)25,10(26,27)28)5(13,14)6(15,16)11(29,30)31/h2H,1H2.
What are the key properties of 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane?
1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane has a molecular weight of 642.01 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,7,8,8,8-undecafluoro-5-iodo-4,4,7-tris(trifluoromethyl)octane is sourced from PubChem (CID 134937084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).