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

C13H14F11I — CID 151295872

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane
SMILESCCCCC(C)(I)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H14F11I/c1-3-4-5-7(2,25)6-8(14)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h3-6H2,1-2H3
InChIKeyOBJWWPUCAKLMFP-UHFFFAOYSA-N
MW506.14 g/mol
LogP6.66
Rot. Bonds5

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

1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane (PubChem CID 151295872) has the molecular formula C13H14F11I and a molecular weight of 506.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane
PubChem CID151295872
Molecular FormulaC13H14F11I
Molecular Weight506.14 g/mol
Exact Mass506.00
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane
SMILESCCCCC(C)(I)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H14F11I/c1-3-4-5-7(2,25)6-8(14)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h3-6H2,1-2H3
InChIKeyOBJWWPUCAKLMFP-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.14
LogP ≤ 56.66
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 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane (CID 151295872) is 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane is CCCCC(C)(I)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane?
The InChIKey is OBJWWPUCAKLMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F11I/c1-3-4-5-7(2,25)6-8(14)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h3-6H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane?
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane has a molecular weight of 506.14 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(2-iodo-2-methylhexyl)cyclohexane is sourced from PubChem (CID 151295872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).