2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane

C15H10F17I — CID 13213431

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1C2CCC(C2)C1I
InChIInChI=1S/C15H10F17I/c16-8(17,6-4-1-2-5(3-4)7(6)33)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4-7H,1-3H2
InChIKeyZLCGOGZLFFPUMJ-UHFFFAOYSA-N
MW640.11 g/mol
LogP7.85
Rot. Bonds7

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane (PubChem CID 13213431) has the molecular formula C15H10F17I and a molecular weight of 640.11 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane
PubChem CID13213431
Molecular FormulaC15H10F17I
Molecular Weight640.11 g/mol
Exact Mass639.96
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1C2CCC(C2)C1I
InChIInChI=1S/C15H10F17I/c16-8(17,6-4-1-2-5(3-4)7(6)33)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4-7H,1-3H2
InChIKeyZLCGOGZLFFPUMJ-UHFFFAOYSA-N
XLogP7.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.11
LogP ≤ 57.85
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 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane (CID 13213431) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1C2CCC(C2)C1I.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane?
The InChIKey is ZLCGOGZLFFPUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F17I/c16-8(17,6-4-1-2-5(3-4)7(6)33)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4-7H,1-3H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane has a molecular weight of 640.11 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-iodobicyclo[2.2.1]heptane is sourced from PubChem (CID 13213431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).