1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane

C11H12F9I — CID 150705275

IUPAC1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCC1I
InChIInChI=1S/C11H12F9I/c12-8(13,6-4-2-1-3-5-7(6)21)9(14,15)10(16,17)11(18,19)20/h6-7H,1-5H2
InChIKeyJMSOSNVIZWMRQX-UHFFFAOYSA-N
MW442.10 g/mol
LogP5.84
Rot. Bonds3

About 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane

1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane (PubChem CID 150705275) has the molecular formula C11H12F9I and a molecular weight of 442.10 g/mol. Its IUPAC name is 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane.

Molecular Properties

Compound Name1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane
PubChem CID150705275
Molecular FormulaC11H12F9I
Molecular Weight442.10 g/mol
Exact Mass441.98
IUPAC Name1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCC1I
InChIInChI=1S/C11H12F9I/c12-8(13,6-4-2-1-3-5-7(6)21)9(14,15)10(16,17)11(18,19)20/h6-7H,1-5H2
InChIKeyJMSOSNVIZWMRQX-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.10
LogP ≤ 55.84
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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane?
The IUPAC name of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane (CID 150705275) is 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane.
What is the SMILES notation for 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane?
The canonical SMILES for 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCC1I.
What is the InChIKey of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane?
The InChIKey is JMSOSNVIZWMRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F9I/c12-8(13,6-4-2-1-3-5-7(6)21)9(14,15)10(16,17)11(18,19)20/h6-7H,1-5H2.
What are the key properties of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane?
1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane has a molecular weight of 442.10 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cycloheptane is sourced from PubChem (CID 150705275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).