9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium

C19H14F2N+ — CID 59294849

IUPAC9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc2[n+](c1)Cc1ccc(-c3cc(F)ccc3F)cc1-2
InChIInChI=1S/C19H14F2N/c1-12-2-7-19-17-8-13(3-4-14(17)11-22(19)10-12)16-9-15(20)5-6-18(16)21/h2-10H,11H2,1H3/q+1
InChIKeyBBOAPXFWBUCGFN-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.26
Rot. Bonds1

About 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium

9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 59294849) has the molecular formula C19H14F2N+ and a molecular weight of 294.32 g/mol. Its IUPAC name is 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID59294849
Molecular FormulaC19H14F2N+
Molecular Weight294.32 g/mol
Exact Mass294.11
IUPAC Name9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc2[n+](c1)Cc1ccc(-c3cc(F)ccc3F)cc1-2
InChIInChI=1S/C19H14F2N/c1-12-2-7-19-17-8-13(3-4-14(17)11-22(19)10-12)16-9-15(20)5-6-18(16)21/h2-10H,11H2,1H3/q+1
InChIKeyBBOAPXFWBUCGFN-UHFFFAOYSA-N
XLogP4.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-difluorophenyl)benzene-6-id-1-yl]-5-methylpyridine;9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-[3-(2-fluorophenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-fluorophenyl)benzene-6-id-1-yl]-5-methylpyridine;9-(4-fluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(iridium);methane
CID 161046385
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4-tert-butyl-1-fluoro-2-(4-methylphenyl)benzene
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2-[5-(2,5-difluorophenyl)-2-fluorophenyl]acetic acid
CID 176548294
1,4-difluoro-2-(3-iodophenyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium (CID 59294849) is 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium is Cc1ccc2[n+](c1)Cc1ccc(-c3cc(F)ccc3F)cc1-2.
What is the InChIKey of 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is BBOAPXFWBUCGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N/c1-12-2-7-19-17-8-13(3-4-14(17)11-22(19)10-12)16-9-15(20)5-6-18(16)21/h2-10H,11H2,1H3/q+1.
What are the key properties of 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium?
9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 294.32 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-difluorophenyl)-3-methyl-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 59294849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).