6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C9H9BrCl2FN — CID 155822550

IUPAC6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCl.Fc1cc(Br)c(Cl)c2c1CNCC2
InChIInChI=1S/C9H8BrClFN.ClH/c10-7-3-8(12)6-4-13-2-1-5(6)9(7)11;/h3,13H,1-2,4H2;1H
InChIKeyOQAJXIAQVLJNOE-UHFFFAOYSA-N
MW300.99 g/mol
LogP3.31
Rot. Bonds

About 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride

6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 155822550) has the molecular formula C9H9BrCl2FN and a molecular weight of 300.99 g/mol. Its IUPAC name is 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID155822550
Molecular FormulaC9H9BrCl2FN
Molecular Weight300.99 g/mol
Exact Mass298.93
IUPAC Name6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCl.Fc1cc(Br)c(Cl)c2c1CNCC2
InChIInChI=1S/C9H8BrClFN.ClH/c10-7-3-8(12)6-4-13-2-1-5(6)9(7)11;/h3,13H,1-2,4H2;1H
InChIKeyOQAJXIAQVLJNOE-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.99
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

7-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 21393859
6-Bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 64387136
5-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 66157491
8-Bromo-5-chloro-1,2,3,4-tetrahydroisoquinoline
CID 66158264
7-Bromo-6-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 67435406
7-Bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 71756045
6-Bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 71758117
6-Bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 84693242
6-Bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 84693245
6-Bromo-7-chloro-1,2,3,4-tetrahydroisoquinoline
CID 84705811
6-Bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
CID 116488624
6-Bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 137946066

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 155822550) is 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride is Cl.Fc1cc(Br)c(Cl)c2c1CNCC2.
What is the InChIKey of 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is OQAJXIAQVLJNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFN.ClH/c10-7-3-8(12)6-4-13-2-1-5(6)9(7)11;/h3,13H,1-2,4H2;1H.
What are the key properties of 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 300.99 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-chloro-8-fluoro-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 155822550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).