1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene

C17H9F17I2O — CID 162537306

IUPAC1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)COc1ccc(I)cc1
InChIInChI=1S/C17H9F17I2O/c18-10(19,5-8(36)6-37-9-3-1-7(35)2-4-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4,8H,5-6H2
InChIKeyOQOKJVSVCANYBS-UHFFFAOYSA-N
MW806.03 g/mol
LogP8.87
Rot. Bonds11

About 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene (PubChem CID 162537306) has the molecular formula C17H9F17I2O and a molecular weight of 806.03 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene.

Molecular Properties

Compound Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene
PubChem CID162537306
Molecular FormulaC17H9F17I2O
Molecular Weight806.03 g/mol
Exact Mass805.85
IUPAC Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)COc1ccc(I)cc1
InChIInChI=1S/C17H9F17I2O/c18-10(19,5-8(36)6-37-9-3-1-7(35)2-4-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4,8H,5-6H2
InChIKeyOQOKJVSVCANYBS-UHFFFAOYSA-N
XLogP8.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.03
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

1-bromo-4-(7,7,8,8,9,9,10,10,10-nonafluoro-5-iododecoxy)benzene
CID 162401992
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol
CID 156763095
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-hexacosafluoro-8,11-diiodooctadecane
CID 138396324
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane
CID 138396289
1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene
CID 162538617
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
CID 97290955
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-hexacosafluoro-7-iodotetradecane
CID 138396298
3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid
CID 103372279
1,1,1,2,2,3,3,4,4,5,5,6,6,8-tetradecafluoro-8-iodooctane
CID 88505098
1-(7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-5,12-diiodododecoxy)-4-[7,7,8,8,9,9,10,10,11,11,12,12-dodecafluoro-18-(4-hex-5-enoxyphenoxy)-5,14-diiodooctadecoxy]benzene
CID 162706934

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene?
The IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene (CID 162537306) is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene.
What is the SMILES notation for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene?
The canonical SMILES for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)COc1ccc(I)cc1.
What is the InChIKey of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene?
The InChIKey is OQOKJVSVCANYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F17I2O/c18-10(19,5-8(36)6-37-9-3-1-7(35)2-4-9)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-4,8H,5-6H2.
What are the key properties of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene?
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene has a molecular weight of 806.03 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene is sourced from PubChem (CID 162537306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).