1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene

C15H10F13IO — CID 156764159

IUPAC1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C15H10F13IO/c1-30-9(7-4-2-3-5-8(7)29)6-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-5,9H,6H2,1H3
InChIKeyIEGOVZWPJAEPRO-UHFFFAOYSA-N
MW580.12 g/mol
LogP7.11
Rot. Bonds8

About 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene

1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene (PubChem CID 156764159) has the molecular formula C15H10F13IO and a molecular weight of 580.12 g/mol. Its IUPAC name is 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene.

Molecular Properties

Compound Name1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
PubChem CID156764159
Molecular FormulaC15H10F13IO
Molecular Weight580.12 g/mol
Exact Mass579.96
IUPAC Name1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C15H10F13IO/c1-30-9(7-4-2-3-5-8(7)29)6-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-5,9H,6H2,1H3
InChIKeyIEGOVZWPJAEPRO-UHFFFAOYSA-N
XLogP7.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.12
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
1-[(2-methylpropan-2-yl)oxy]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156763785
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-2-propan-2-yloxybenzene
CID 156763329
methyl 2-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzoate
CID 156765270
1-butoxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156763900
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
CID 156764147
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
CID 132512772

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene?
The IUPAC name of 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene (CID 156764159) is 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene.
What is the SMILES notation for 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene?
The canonical SMILES for 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene is COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I.
What is the InChIKey of 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene?
The InChIKey is IEGOVZWPJAEPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F13IO/c1-30-9(7-4-2-3-5-8(7)29)6-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-5,9H,6H2,1H3.
What are the key properties of 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene?
1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene has a molecular weight of 580.12 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene is sourced from PubChem (CID 156764159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).