1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium

C20H22BrFN+ — CID 146860780

IUPAC1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCc1ccc2c(c1)CC[N+](CC(C)(C)F)=C2c1ccc(Br)cc1
InChIInChI=1S/C20H22BrFN/c1-14-4-9-18-16(12-14)10-11-23(13-20(2,3)22)19(18)15-5-7-17(21)8-6-15/h4-9,12H,10-11,13H2,1-3H3/q+1
InChIKeyPAXQOTZFKUVGEK-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.91
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium

1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 146860780) has the molecular formula C20H22BrFN+ and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID146860780
Molecular FormulaC20H22BrFN+
Molecular Weight375.31 g/mol
Exact Mass374.09
IUPAC Name1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium
SMILESCc1ccc2c(c1)CC[N+](CC(C)(C)F)=C2c1ccc(Br)cc1
InChIInChI=1S/C20H22BrFN/c1-14-4-9-18-16(12-14)10-11-23(13-20(2,3)22)19(18)15-5-7-17(21)8-6-15/h4-9,12H,10-11,13H2,1-3H3/q+1
InChIKeyPAXQOTZFKUVGEK-UHFFFAOYSA-N
XLogP4.91
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Isoquinolineethanamine, 3,4-dihydro-1-(2-bromophenyl)-N,N-dimethyl-, dihydrochloride
CID 3068655
5-Bromo-1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline
CID 59536292
(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine
CID 127043546
6-Bromo-1-(4-fluorophenyl)-3,4-dihydroisoquinoline
CID 155391353
7-Bromo-1-(2-fluorophenyl)-3,4-dihydroisoquinoline
CID 170646835
1-(2-Fluorophenyl)-7-methylbromanuidyl-3,4-dihydroisoquinoline
CID 170646860
2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine
CID 3068656
1-(4-Bromophenyl)-5-methyl-3,4-dihydroisoquinoline
CID 12851821
1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine
CID 59105340
1-(2-Bromo-3-methylphenyl)-3,4-dihydroisoquinoline
CID 67324653
1-(6-Bromo-2-methylnaphthalen-1-yl)-3,4-dihydroisoquinoline
CID 69951804
1-(7-Bromo-2-methylnaphthalen-1-yl)-3,4-dihydroisoquinoline
CID 69953006

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium (CID 146860780) is 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium is Cc1ccc2c(c1)CC[N+](CC(C)(C)F)=C2c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is PAXQOTZFKUVGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN/c1-14-4-9-18-16(12-14)10-11-23(13-20(2,3)22)19(18)15-5-7-17(21)8-6-15/h4-9,12H,10-11,13H2,1-3H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium?
1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 375.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 146860780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).