1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene

C16H12F13IO — CID 156765217

IUPAC1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C16H12F13IO/c1-10(31-2,8-5-3-4-6-9(8)30)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,7H2,1-2H3
InChIKeyYJNRNDOGOAXPBN-UHFFFAOYSA-N
MW594.15 g/mol
LogP7.28
Rot. Bonds8

About 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene

1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene (PubChem CID 156765217) has the molecular formula C16H12F13IO and a molecular weight of 594.15 g/mol. Its IUPAC name is 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene.

Molecular Properties

Compound Name1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
PubChem CID156765217
Molecular FormulaC16H12F13IO
Molecular Weight594.15 g/mol
Exact Mass593.97
IUPAC Name1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C16H12F13IO/c1-10(31-2,8-5-3-4-6-9(8)30)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,7H2,1-2H3
InChIKeyYJNRNDOGOAXPBN-UHFFFAOYSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.15
LogP ≤ 57.28
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-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156765653
1-chloro-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156764253
1-ethoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156763296
1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156763768
1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765872
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
1-propoxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763303
1-(2-methylpropoxy)-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763588
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763960
1-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)-2-propan-2-ylbenzene
CID 156765928
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763308

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
The IUPAC name of 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene (CID 156765217) is 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene.
What is the SMILES notation for 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
The canonical SMILES for 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene is COC(C)(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-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
The InChIKey is YJNRNDOGOAXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F13IO/c1-10(31-2,8-5-3-4-6-9(8)30)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,7H2,1-2H3.
What are the key properties of 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene?
1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene has a molecular weight of 594.15 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene is sourced from PubChem (CID 156765217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).