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'}

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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).