2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

C17H15BrFNO — CID 116609313

IUPAC2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H15BrFNO/c18-15-7-11(1-4-16(15)19)8-17(21)13-3-2-12-5-6-20-10-14(12)9-13/h1-4,7,9,20H,5-6,8,10H2
InChIKeyWUNFSGUTUKAZAF-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.66
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (PubChem CID 116609313) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
PubChem CID116609313
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESO=C(Cc1ccc(F)c(Br)c1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H15BrFNO/c18-15-7-11(1-4-16(15)19)8-17(21)13-3-2-12-5-6-20-10-14(12)9-13/h1-4,7,9,20H,5-6,8,10H2
InChIKeyWUNFSGUTUKAZAF-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612533
2-(3,5-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609213
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
CID 106272807
2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
CID 116613117
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114964825
2-(2,6-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609302
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
2-(5-ethylthiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609415
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736596

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (CID 116609313) is 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is O=C(Cc1ccc(F)c(Br)c1)c1ccc2c(c1)CNCC2.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The InChIKey is WUNFSGUTUKAZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c18-15-7-11(1-4-16(15)19)8-17(21)13-3-2-12-5-6-20-10-14(12)9-13/h1-4,7,9,20H,5-6,8,10H2.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone has a molecular weight of 348.22 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is sourced from PubChem (CID 116609313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).