2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride

C25H22ClF4NO2 — CID 68917431

IUPAC2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(c1cccc(C(F)(F)F)c1)=[N+](c1ccccc1F)C(C)C2.[Cl-]
InChIInChI=1S/C25H22F4NO2.ClH/c1-15-11-17-13-22(31-2)23(32-3)14-19(17)24(30(15)21-10-5-4-9-20(21)26)16-7-6-8-18(12-16)25(27,28)29;/h4-10,12-15H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyZNCWNTWPECGWDH-UHFFFAOYSA-M
MW479.90 g/mol
LogP2.99
Rot. Bonds4

About 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride

2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 68917431) has the molecular formula C25H22ClF4NO2 and a molecular weight of 479.90 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID68917431
Molecular FormulaC25H22ClF4NO2
Molecular Weight479.90 g/mol
Exact Mass479.13
IUPAC Name2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1cc2c(cc1OC)C(c1cccc(C(F)(F)F)c1)=[N+](c1ccccc1F)C(C)C2.[Cl-]
InChIInChI=1S/C25H22F4NO2.ClH/c1-15-11-17-13-22(31-2)23(32-3)14-19(17)24(30(15)21-10-5-4-9-20(21)26)16-7-6-8-18(12-16)25(27,28)29;/h4-10,12-15H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyZNCWNTWPECGWDH-UHFFFAOYSA-M
XLogP2.99
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride (CID 68917431) is 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride is COc1cc2c(cc1OC)C(c1cccc(C(F)(F)F)c1)=[N+](c1ccccc1F)C(C)C2.[Cl-].
What is the InChIKey of 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is ZNCWNTWPECGWDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F4NO2.ClH/c1-15-11-17-13-22(31-2)23(32-3)14-19(17)24(30(15)21-10-5-4-9-20(21)26)16-7-6-8-18(12-16)25(27,28)29;/h4-10,12-15H,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride?
2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 479.90 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6,7-dimethoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 68917431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).