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

C12H14F9I — CID 146167954

IUPAC1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCCC1I
InChIInChI=1S/C12H14F9I/c13-9(14,7-5-3-1-2-4-6-8(7)22)10(15,16)11(17,18)12(19,20)21/h7-8H,1-6H2
InChIKeyNWFOAEDVODPNIM-UHFFFAOYSA-N
MW456.13 g/mol
LogP6.23
Rot. Bonds3

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

1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane (PubChem CID 146167954) has the molecular formula C12H14F9I and a molecular weight of 456.13 g/mol. Its IUPAC name is 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane.

Molecular Properties

Compound Name1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane
PubChem CID146167954
Molecular FormulaC12H14F9I
Molecular Weight456.13 g/mol
Exact Mass456.00
IUPAC Name1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCCC1I
InChIInChI=1S/C12H14F9I/c13-9(14,7-5-3-1-2-4-6-8(7)22)10(15,16)11(17,18)12(19,20)21/h7-8H,1-6H2
InChIKeyNWFOAEDVODPNIM-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.13
LogP ≤ 56.23
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)cyclooctane?
The IUPAC name of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane (CID 146167954) is 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane.
What is the SMILES notation for 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane?
The canonical SMILES for 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCCC1I.
What is the InChIKey of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane?
The InChIKey is NWFOAEDVODPNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9I/c13-9(14,7-5-3-1-2-4-6-8(7)22)10(15,16)11(17,18)12(19,20)21/h7-8H,1-6H2.
What are the key properties of 1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane?
1-iodo-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclooctane has a molecular weight of 456.13 g/mol, XLogP of 6.23, 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)cyclooctane is sourced from PubChem (CID 146167954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).