1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene

C20H15F11O — CID 156764119

IUPAC1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H15F11O/c1-32-15(14-9-5-8-13(10-14)12-6-3-2-4-7-12)11-16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h2-10,15H,11H2,1H3
InChIKeyRKMFJMDGBCKURB-UHFFFAOYSA-N
MW480.32 g/mol
LogP7.53
Rot. Bonds8

About 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene

1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene (PubChem CID 156764119) has the molecular formula C20H15F11O and a molecular weight of 480.32 g/mol. Its IUPAC name is 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene.

Molecular Properties

Compound Name1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
PubChem CID156764119
Molecular FormulaC20H15F11O
Molecular Weight480.32 g/mol
Exact Mass480.09
IUPAC Name1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H15F11O/c1-32-15(14-9-5-8-13(10-14)12-6-3-2-4-7-12)11-16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h2-10,15H,11H2,1H3
InChIKeyRKMFJMDGBCKURB-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.32
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-ethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156765829
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-(2-methylpropyl)benzene
CID 156763645
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156764462
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764602
1-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
CID 156764295
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
CID 156764150
1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763110

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The IUPAC name of 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene (CID 156764119) is 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene.
What is the SMILES notation for 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The canonical SMILES for 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene is COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The InChIKey is RKMFJMDGBCKURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F11O/c1-32-15(14-9-5-8-13(10-14)12-6-3-2-4-7-12)11-16(21,22)17(23,24)18(25,26)19(27,28)20(29,30)31/h2-10,15H,11H2,1H3.
What are the key properties of 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene has a molecular weight of 480.32 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene is sourced from PubChem (CID 156764119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).