6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium

C28H36F4N+ — CID 87622079

IUPAC6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(F)ccc21
InChIInChI=1S/C28H36F4N/c1-2-3-4-5-6-7-8-9-10-11-27-26-17-16-25(29)20-23(26)18-19-33(27)21-22-12-14-24(15-13-22)28(30,31)32/h12-17,20H,2-11,18-19,21H2,1H3/q+1
InChIKeyJUDOHGKHWKKYQC-UHFFFAOYSA-N
MW462.60 g/mol
LogP8.32
Rot. Bonds12

About 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium

6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 87622079) has the molecular formula C28H36F4N+ and a molecular weight of 462.60 g/mol. Its IUPAC name is 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
PubChem CID87622079
Molecular FormulaC28H36F4N+
Molecular Weight462.60 g/mol
Exact Mass462.28
IUPAC Name6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(F)ccc21
InChIInChI=1S/C28H36F4N/c1-2-3-4-5-6-7-8-9-10-11-27-26-17-16-25(29)20-23(26)18-19-33(27)21-22-12-14-24(15-13-22)28(30,31)32/h12-17,20H,2-11,18-19,21H2,1H3/q+1
InChIKeyJUDOHGKHWKKYQC-UHFFFAOYSA-N
XLogP8.32
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium (CID 87622079) is 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium is CCCCCCCCCCCC1=[N+](Cc2ccc(C(F)(F)F)cc2)CCc2cc(F)ccc21.
What is the InChIKey of 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is JUDOHGKHWKKYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N/c1-2-3-4-5-6-7-8-9-10-11-27-26-17-16-25(29)20-23(26)18-19-33(27)21-22-12-14-24(15-13-22)28(30,31)32/h12-17,20H,2-11,18-19,21H2,1H3/q+1.
What are the key properties of 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium?
6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 462.60 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 87622079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).