9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

C14H11F3N+ — CID 159059283

IUPAC9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2
InChIInChI=1S/C14H11F3N/c1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18/h2-7H,8H2,1H3/q+1
InChIKeyIAJLRCWNRSLIJR-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.33
Rot. Bonds

About 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 159059283) has the molecular formula C14H11F3N+ and a molecular weight of 250.24 g/mol. Its IUPAC name is 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID159059283
Molecular FormulaC14H11F3N+
Molecular Weight250.24 g/mol
Exact Mass250.08
IUPAC Name9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2
InChIInChI=1S/C14H11F3N/c1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18/h2-7H,8H2,1H3/q+1
InChIKeyIAJLRCWNRSLIJR-UHFFFAOYSA-N
XLogP3.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.33
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

8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 143096562
5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
CID 21350863
4-methyl-2-phenyl-1-(trifluoromethyl)benzene
CID 46315075
10-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 162209498
1-(cyclobuten-1-yl)-4-methyl-2-(trifluoromethyl)benzene
CID 159168162
4-methyl-2,6-bis(trifluoromethyl)aniline
CID 58782199
2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium
CID 152792747
2,3-dimethyl-1-(2-propan-2-ylphenyl)-4H-pyrrolo[2,3-a]indolizin-5-ium
CID 158444634
1-chloro-4-methyl-2-[2-(trifluoromethyl)phenyl]benzene
CID 119000204
4-(trifluoromethyl)-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
CID 167377425
1-[4-methyl-2-(trifluoromethyl)phenyl]-N-phenylmethanimine oxide
CID 88775154
1-[2-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methyl-9H-fluoren-1-yl)phenyl]propan-2-yl]phenyl]-3-methyl-9H-fluorene
CID 157086411

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 159059283) is 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is Cc1cc2c(c(C(F)(F)F)c1)C[n+]1ccccc1-2.
What is the InChIKey of 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is IAJLRCWNRSLIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N/c1-9-6-10-11(12(7-9)14(15,16)17)8-18-5-3-2-4-13(10)18/h2-7H,8H2,1H3/q+1.
What are the key properties of 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 250.24 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 159059283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).