6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane

C13H18F9I — CID 153324032

IUPAC6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane
SMILESCCCCCC(I)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F9I/c1-3-5-6-7-9(23,4-2)8-10(14,15)11(16,17)12(18,19)13(20,21)22/h3-8H2,1-2H3
InChIKeyFIAJIEXAQKMVOX-UHFFFAOYSA-N
MW472.17 g/mol
LogP7.01
Rot. Bonds9

About 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane

6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane (PubChem CID 153324032) has the molecular formula C13H18F9I and a molecular weight of 472.17 g/mol. Its IUPAC name is 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane.

Molecular Properties

Compound Name6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane
PubChem CID153324032
Molecular FormulaC13H18F9I
Molecular Weight472.17 g/mol
Exact Mass472.03
IUPAC Name6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane
SMILESCCCCCC(I)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F9I/c1-3-5-6-7-9(23,4-2)8-10(14,15)11(16,17)12(18,19)13(20,21)22/h3-8H2,1-2H3
InChIKeyFIAJIEXAQKMVOX-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.17
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

10-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoheptadecane
CID 150952693
7-ethyl-1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iododecane
CID 153324304
5-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)dodecane
CID 153324207
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-methylhexadecan-8-ol
CID 162348371
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane?
The IUPAC name of 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane (CID 153324032) is 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane.
What is the SMILES notation for 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane?
The canonical SMILES for 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane is CCCCCC(I)(CC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane?
The InChIKey is FIAJIEXAQKMVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F9I/c1-3-5-6-7-9(23,4-2)8-10(14,15)11(16,17)12(18,19)13(20,21)22/h3-8H2,1-2H3.
What are the key properties of 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane?
6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane has a molecular weight of 472.17 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,1,1,2,2,3,3,4,4-nonafluoro-6-iodoundecane is sourced from PubChem (CID 153324032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).