3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium

C17H17F3N+ — CID 162546686

IUPAC3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium
SMILESCC1=[N+]=C(C2C=CC=CC2C(F)(F)F)C2CC=CC=C2C1
InChIInChI=1S/C17H17F3N/c1-11-10-12-6-2-3-7-13(12)16(21-11)14-8-4-5-9-15(14)17(18,19)20/h2-6,8-9,13-15H,7,10H2,1H3/q+1
InChIKeyHGKZWPDFPTUIHO-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.78
Rot. Bonds1

About 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium

3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium (PubChem CID 162546686) has the molecular formula C17H17F3N+ and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium.

Molecular Properties

Compound Name3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium
PubChem CID162546686
Molecular FormulaC17H17F3N+
Molecular Weight292.32 g/mol
Exact Mass292.13
IUPAC Name3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium
SMILESCC1=[N+]=C(C2C=CC=CC2C(F)(F)F)C2CC=CC=C2C1
InChIInChI=1S/C17H17F3N/c1-11-10-12-6-2-3-7-13(12)16(21-11)14-8-4-5-9-15(14)17(18,19)20/h2-6,8-9,13-15H,7,10H2,1H3/q+1
InChIKeyHGKZWPDFPTUIHO-UHFFFAOYSA-N
XLogP3.78
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium with MolForge

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Related Compounds

5-[1-[2,3-Dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
CID 123280534
2,5-Dimethyl-3-propyl-7-(trifluoromethyl)-3,4,5,6-tetrahydroquinoline
CID 155258780
9-Fluoro-5-methyl-4-(3,5,6-trimethylcyclohexa-2,4-dien-1-yl)-4a,5,9,10-tetrahydrobenzo[f]isoquinoline
CID 156544819
2-methyl-5-methylidene-3-propan-2-yl-7-(trifluoromethyl)-4,6-dihydro-3H-quinoline
CID 162619395
4-(3,5-Dimethylcyclohex-3-en-1-yl)-7-fluoro-4a,5-dihydrobenzo[f]isoquinoline
CID 166812448
4-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-9-(trifluoromethyl)-6,6a-dihydrobenzo[f]isoquinoline
CID 166812482
1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
CID 167149016
(8E,10Z)-6-ethyl-9-fluoro-N,7-dimethyldodeca-8,10-dien-5-imine
CID 143491167
(8E,10Z)-6-ethyl-9-fluoro-N-methyl-7-methylidenedodeca-8,10-dien-5-imine
CID 143491216
4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine
CID 162546879
(3R)-3-ethyl-2,5-dimethyl-7-(trifluoromethyl)-3,4,5,6-tetrahydroquinoline
CID 162619407
(4R)-2-methyl-4-propyl-7-(trifluoromethyl)-3,4,5,6-tetrahydroquinoline
CID 162619416

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium?
The IUPAC name of 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium (CID 162546686) is 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium.
What is the SMILES notation for 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium?
The canonical SMILES for 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium is CC1=[N+]=C(C2C=CC=CC2C(F)(F)F)C2CC=CC=C2C1.
What is the InChIKey of 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium?
The InChIKey is HGKZWPDFPTUIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N/c1-11-10-12-6-2-3-7-13(12)16(21-11)14-8-4-5-9-15(14)17(18,19)20/h2-6,8-9,13-15H,7,10H2,1H3/q+1.
What are the key properties of 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium?
3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium has a molecular weight of 292.32 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-8,8a-dihydro-4H-isoquinolin-2-ium is sourced from PubChem (CID 162546686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).