2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

C17H15BrClNO — CID 116573372

IUPAC2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1Cl)C1CNCc2ccccc21
InChIInChI=1S/C17H15BrClNO/c18-13-6-5-11(16(19)8-13)7-17(21)15-10-20-9-12-3-1-2-4-14(12)15/h1-6,8,15,20H,7,9-10H2
InChIKeyZWUJWSBOCVMGTE-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.10
Rot. Bonds3

About 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone

2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (PubChem CID 116573372) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
PubChem CID116573372
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1Cl)C1CNCc2ccccc21
InChIInChI=1S/C17H15BrClNO/c18-13-6-5-11(16(19)8-13)7-17(21)15-10-20-9-12-3-1-2-4-14(12)15/h1-6,8,15,20H,7,9-10H2
InChIKeyZWUJWSBOCVMGTE-UHFFFAOYSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 113471191
2-(2,4-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573426
2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573285
2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 114935408
2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573424
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
CID 116573282
1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-indol-3-yl)propan-2-one
CID 116593495
2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573420
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
CID 116573369
3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573323
N-(2-bromo-4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 81267883

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (CID 116573372) is 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is O=C(Cc1ccc(Br)cc1Cl)C1CNCc2ccccc21.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The InChIKey is ZWUJWSBOCVMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO/c18-13-6-5-11(16(19)8-13)7-17(21)15-10-20-9-12-3-1-2-4-14(12)15/h1-6,8,15,20H,7,9-10H2.
What are the key properties of 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone has a molecular weight of 364.67 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is sourced from PubChem (CID 116573372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).