6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C17H13F3NO2+ — CID 71764740

IUPAC6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESFC(F)(F)c1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1
InChIInChI=1S/C17H13F3NO2/c18-17(19,20)13-1-3-14(4-2-13)21-6-5-11-7-15-16(23-10-22-15)8-12(11)9-21/h1-4,7-9H,5-6,10H2/q+1
InChIKeyAIKJXMMNQMFVAE-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.75
Rot. Bonds1

About 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 71764740) has the molecular formula C17H13F3NO2+ and a molecular weight of 320.29 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID71764740
Molecular FormulaC17H13F3NO2+
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESFC(F)(F)c1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1
InChIInChI=1S/C17H13F3NO2/c18-17(19,20)13-1-3-14(4-2-13)21-6-5-11-7-15-16(23-10-22-15)8-12(11)9-21/h1-4,7-9H,5-6,10H2/q+1
InChIKeyAIKJXMMNQMFVAE-UHFFFAOYSA-N
XLogP3.75
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 71764526
6-(4-nitrophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
CID 71764941
6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 3397945
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
CID 139942473
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 172730001
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
6,6-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 139942443
(5R,6R)-6-phenylsulfanyl-5-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 71697185
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 23045021

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 71764740) is 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is FC(F)(F)c1ccc([N+]2=Cc3cc4c(cc3CC2)OCO4)cc1.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is AIKJXMMNQMFVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3NO2/c18-17(19,20)13-1-3-14(4-2-13)21-6-5-11-7-15-16(23-10-22-15)8-12(11)9-21/h1-4,7-9H,5-6,10H2/q+1.
What are the key properties of 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 320.29 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 71764740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).