4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline

C15H10F11N — CID 12507582

IUPAC4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline
SMILESCC1CN=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H10F11N/c1-7-6-27-10(9-5-3-2-4-8(7)9)11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-5,7H,6H2,1H3
InChIKeyARLURJXELOYTGR-UHFFFAOYSA-N
MW413.23 g/mol
LogP5.70
Rot. Bonds4

About 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline

4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline (PubChem CID 12507582) has the molecular formula C15H10F11N and a molecular weight of 413.23 g/mol. Its IUPAC name is 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline
PubChem CID12507582
Molecular FormulaC15H10F11N
Molecular Weight413.23 g/mol
Exact Mass413.06
IUPAC Name4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline
SMILESCC1CN=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H10F11N/c1-7-6-27-10(9-5-3-2-4-8(7)9)11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-5,7H,6H2,1H3
InChIKeyARLURJXELOYTGR-UHFFFAOYSA-N
XLogP5.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.23
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline?
The IUPAC name of 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline (CID 12507582) is 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline is CC1CN=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21.
What is the InChIKey of 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline?
The InChIKey is ARLURJXELOYTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F11N/c1-7-6-27-10(9-5-3-2-4-8(7)9)11(16,17)12(18,19)13(20,21)14(22,23)15(24,25)26/h2-5,7H,6H2,1H3.
What are the key properties of 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline?
4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline has a molecular weight of 413.23 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 12507582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).