1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane

C12H10F13I — CID 11071480

IUPAC1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCC1I
InChIInChI=1S/C12H10F13I/c13-7(14,5-3-1-2-4-6(5)26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,1-4H2
InChIKeyKPQNPVJPYPSYRP-UHFFFAOYSA-N
MW528.09 g/mol
LogP6.72
Rot. Bonds5

About 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane

1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane (PubChem CID 11071480) has the molecular formula C12H10F13I and a molecular weight of 528.09 g/mol. Its IUPAC name is 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane.

Molecular Properties

Compound Name1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane
PubChem CID11071480
Molecular FormulaC12H10F13I
Molecular Weight528.09 g/mol
Exact Mass527.96
IUPAC Name1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCC1I
InChIInChI=1S/C12H10F13I/c13-7(14,5-3-1-2-4-6(5)26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,1-4H2
InChIKeyKPQNPVJPYPSYRP-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.09
LogP ≤ 56.72
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-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane?
The IUPAC name of 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane (CID 11071480) is 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane.
What is the SMILES notation for 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane?
The canonical SMILES for 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCC1I.
What is the InChIKey of 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane?
The InChIKey is KPQNPVJPYPSYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F13I/c13-7(14,5-3-1-2-4-6(5)26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5-6H,1-4H2.
What are the key properties of 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane?
1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane has a molecular weight of 528.09 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane is sourced from PubChem (CID 11071480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).