1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane

C12H12F11I — CID 152540110

IUPAC1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(C1CCCCCC1I)C(F)(F)F
InChIInChI=1S/C12H12F11I/c13-8(11(18,19)20,6-4-2-1-3-5-7(6)24)9(14,15)10(16,17)12(21,22)23/h6-7H,1-5H2
InChIKeyYLJFRZLTUGQMKR-UHFFFAOYSA-N
MW492.11 g/mol
LogP6.47
Rot. Bonds3

About 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane

1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane (PubChem CID 152540110) has the molecular formula C12H12F11I and a molecular weight of 492.11 g/mol. Its IUPAC name is 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane.

Molecular Properties

Compound Name1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane
PubChem CID152540110
Molecular FormulaC12H12F11I
Molecular Weight492.11 g/mol
Exact Mass491.98
IUPAC Name1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(C1CCCCCC1I)C(F)(F)F
InChIInChI=1S/C12H12F11I/c13-8(11(18,19)20,6-4-2-1-3-5-7(6)24)9(14,15)10(16,17)12(21,22)23/h6-7H,1-5H2
InChIKeyYLJFRZLTUGQMKR-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.11
LogP ≤ 56.47
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-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane?
The IUPAC name of 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane (CID 152540110) is 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane.
What is the SMILES notation for 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane?
The canonical SMILES for 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane is FC(F)(F)C(F)(F)C(F)(F)C(F)(C1CCCCCC1I)C(F)(F)F.
What is the InChIKey of 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane?
The InChIKey is YLJFRZLTUGQMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F11I/c13-8(11(18,19)20,6-4-2-1-3-5-7(6)24)9(14,15)10(16,17)12(21,22)23/h6-7H,1-5H2.
What are the key properties of 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane?
1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane has a molecular weight of 492.11 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(1,1,1,2,3,3,4,4,5,5,5-undecafluoropentan-2-yl)cycloheptane is sourced from PubChem (CID 152540110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).