2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole

C23H20F3N2+ — CID 170397287

IUPAC2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole
SMILESCc1c(-c2c3ccccc3cn2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C
InChIInChI=1S/C23H20F3N2/c1-15-8-6-7-11-28(15)21-13-18(23(24,25)26)12-20(16(21)2)22-19-10-5-4-9-17(19)14-27(22)3/h4-14H,1-3H3/q+1
InChIKeyIZWKDNIFRNKXIL-UHFFFAOYSA-N
MW381.42 g/mol
LogP5.76
Rot. Bonds2

About 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole

2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole (PubChem CID 170397287) has the molecular formula C23H20F3N2+ and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole
PubChem CID170397287
Molecular FormulaC23H20F3N2+
Molecular Weight381.42 g/mol
Exact Mass381.16
IUPAC Name2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole
SMILESCc1c(-c2c3ccccc3cn2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C
InChIInChI=1S/C23H20F3N2/c1-15-8-6-7-11-28(15)21-13-18(23(24,25)26)12-20(16(21)2)22-19-10-5-4-9-17(19)14-27(22)3/h4-14H,1-3H3/q+1
InChIKeyIZWKDNIFRNKXIL-UHFFFAOYSA-N
XLogP5.76
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole?
The IUPAC name of 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole (CID 170397287) is 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole?
The canonical SMILES for 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole is Cc1c(-c2c3ccccc3cn2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole?
The InChIKey is IZWKDNIFRNKXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N2/c1-15-8-6-7-11-28(15)21-13-18(23(24,25)26)12-20(16(21)2)22-19-10-5-4-9-17(19)14-27(22)3/h4-14H,1-3H3/q+1.
What are the key properties of 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole?
2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole has a molecular weight of 381.42 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole is sourced from PubChem (CID 170397287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).