6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

C20H17BrF3NO2 — CID 139942473

IUPAC6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
SMILESC[N+]1=C(C=Cc2ccc(C(F)(F)F)cc2)c2cc3c(cc2CC1)OCO3.[Br-]
InChIInChI=1S/C20H17F3NO2.BrH/c1-24-9-8-14-10-18-19(26-12-25-18)11-16(14)17(24)7-4-13-2-5-15(6-3-13)20(21,22)23;/h2-7,10-11H,8-9,12H2,1H3;1H/q+1;/p-1
InChIKeyPTXKLTMZORBTGD-UHFFFAOYSA-M
MW440.26 g/mol
LogP1.14
Rot. Bonds2

About 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide (PubChem CID 139942473) has the molecular formula C20H17BrF3NO2 and a molecular weight of 440.26 g/mol. Its IUPAC name is 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide.

Molecular Properties

Compound Name6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
PubChem CID139942473
Molecular FormulaC20H17BrF3NO2
Molecular Weight440.26 g/mol
Exact Mass439.04
IUPAC Name6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
SMILESC[N+]1=C(C=Cc2ccc(C(F)(F)F)cc2)c2cc3c(cc2CC1)OCO3.[Br-]
InChIInChI=1S/C20H17F3NO2.BrH/c1-24-9-8-14-10-18-19(26-12-25-18)11-16(14)17(24)7-4-13-2-5-15(6-3-13)20(21,22)23;/h2-7,10-11H,8-9,12H2,1H3;1H/q+1;/p-1
InChIKeyPTXKLTMZORBTGD-UHFFFAOYSA-M
XLogP1.14
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 51.14
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-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 172730001
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
6-[4-(trifluoromethyl)phenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 71764740
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
7-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isochromen-6-ium perchlorate
CID 15379950
5-[2-(4-fluorophenyl)ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 159763454
8-(trifluoromethyl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 162541290
(7E)-7-[[4-(trifluoromethyl)phenyl]methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602407
8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 70124322
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
5-(4-tert-butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
CID 87621460
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The IUPAC name of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide (CID 139942473) is 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide.
What is the SMILES notation for 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The canonical SMILES for 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide is C[N+]1=C(C=Cc2ccc(C(F)(F)F)cc2)c2cc3c(cc2CC1)OCO3.[Br-].
What is the InChIKey of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
The InChIKey is PTXKLTMZORBTGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F3NO2.BrH/c1-24-9-8-14-10-18-19(26-12-25-18)11-16(14)17(24)7-4-13-2-5-15(6-3-13)20(21,22)23;/h2-7,10-11H,8-9,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide?
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide has a molecular weight of 440.26 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide is sourced from PubChem (CID 139942473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).