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

C10H10F9I — CID 14785117

IUPAC1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCC1I
InChIInChI=1S/C10H10F9I/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h5-6H,1-4H2
InChIKeyXIKJMWSSMDZHBC-UHFFFAOYSA-N
MW428.08 g/mol
LogP5.45
Rot. Bonds3

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

1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane (PubChem CID 14785117) has the molecular formula C10H10F9I and a molecular weight of 428.08 g/mol. Its IUPAC name is 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane.

Molecular Properties

Compound Name1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane
PubChem CID14785117
Molecular FormulaC10H10F9I
Molecular Weight428.08 g/mol
Exact Mass427.97
IUPAC Name1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCC1I
InChIInChI=1S/C10H10F9I/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h5-6H,1-4H2
InChIKeyXIKJMWSSMDZHBC-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.08
LogP ≤ 55.45
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)cyclohexane?
The IUPAC name of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane (CID 14785117) is 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane.
What is the SMILES notation for 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane?
The canonical SMILES for 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCC1I.
What is the InChIKey of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane?
The InChIKey is XIKJMWSSMDZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F9I/c11-7(12,5-3-1-2-4-6(5)20)8(13,14)9(15,16)10(17,18)19/h5-6H,1-4H2.
What are the key properties of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane?
1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane has a molecular weight of 428.08 g/mol, XLogP of 5.45, 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)cyclohexane is sourced from PubChem (CID 14785117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).