1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene

C18H13F17O — CID 156764147

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C18H13F17O/c1-8-4-3-5-9(6-8)10(36-2)7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6,10H,7H2,1-2H3
InChIKeyGQFGLZCYXQOWED-UHFFFAOYSA-N
MW568.27 g/mol
LogP8.08
Rot. Bonds10

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene (PubChem CID 156764147) has the molecular formula C18H13F17O and a molecular weight of 568.27 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
PubChem CID156764147
Molecular FormulaC18H13F17O
Molecular Weight568.27 g/mol
Exact Mass568.07
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C18H13F17O/c1-8-4-3-5-9(6-8)10(36-2)7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6,10H,7H2,1-2H3
InChIKeyGQFGLZCYXQOWED-UHFFFAOYSA-N
XLogP8.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.27
LogP ≤ 58.08
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-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-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene?
The IUPAC name of 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) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene is COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(C)c1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene?
The InChIKey is GQFGLZCYXQOWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F17O/c1-8-4-3-5-9(6-8)10(36-2)7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene has a molecular weight of 568.27 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene is sourced from PubChem (CID 156764147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).