1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene

C15H13F11O — CID 156763110

IUPAC1-methyl-2-(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)c1ccccc1C
InChIInChI=1S/C15H13F11O/c1-8-5-3-4-6-9(8)10(27-2)7-11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h3-6,10H,7H2,1-2H3
InChIKeyXYHDZVDECUWRDE-UHFFFAOYSA-N
MW418.25 g/mol
LogP6.18
Rot. Bonds7

About 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene

1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene (PubChem CID 156763110) has the molecular formula C15H13F11O and a molecular weight of 418.25 g/mol. Its IUPAC name is 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene.

Molecular Properties

Compound Name1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
PubChem CID156763110
Molecular FormulaC15H13F11O
Molecular Weight418.25 g/mol
Exact Mass418.08
IUPAC Name1-methyl-2-(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)c1ccccc1C
InChIInChI=1S/C15H13F11O/c1-8-5-3-4-6-9(8)10(27-2)7-11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h3-6,10H,7H2,1-2H3
InChIKeyXYHDZVDECUWRDE-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 56.18
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-iodo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764159
1-butan-2-yl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156763827
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
CID 132512770
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-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)-2-iodobenzene
CID 156763741
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-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-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The IUPAC name of 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene (CID 156763110) is 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene.
What is the SMILES notation for 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The canonical SMILES for 1-methyl-2-(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)c1ccccc1C.
What is the InChIKey of 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
The InChIKey is XYHDZVDECUWRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F11O/c1-8-5-3-4-6-9(8)10(27-2)7-11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene?
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene has a molecular weight of 418.25 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene is sourced from PubChem (CID 156763110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).