2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone

C16H13BrFNO — CID 116613117

IUPAC2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
SMILESO=C(Cc1cc(Br)ccc1F)c1ccc2c(c1)CNC2
InChIInChI=1S/C16H13BrFNO/c17-14-3-4-15(18)12(6-14)7-16(20)10-1-2-11-8-19-9-13(11)5-10/h1-6,19H,7-9H2
InChIKeyNKKZCRSHJTWAPS-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.62
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone

2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone (PubChem CID 116613117) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
PubChem CID116613117
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
SMILESO=C(Cc1cc(Br)ccc1F)c1ccc2c(c1)CNC2
InChIInChI=1S/C16H13BrFNO/c17-14-3-4-15(18)12(6-14)7-16(20)10-1-2-11-8-19-9-13(11)5-10/h1-6,19H,7-9H2
InChIKeyNKKZCRSHJTWAPS-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
CID 106272807
N-(4-bromo-2-fluorophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997721
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313
2-(5-bromo-2-fluorophenyl)-1-(3-chlorophenyl)ethanone
CID 55186206
1-(3-bromo-5-fluorophenyl)-2-(5-bromo-2-fluorophenyl)ethanone
CID 66423629
1-(2,3-dihydro-1H-isoindol-5-yl)-2-(2-methylphenyl)ethanone
CID 116613024
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892
1-(3-bromophenyl)-2-(5-chloro-2-fluorophenyl)ethanone
CID 103047928
2-(5-bromo-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethanone
CID 114967129
1-(2,3-dihydro-1H-isoindol-5-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 116613084
N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
CID 55580795
2-(5-bromo-2-fluorophenyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81274265

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone (CID 116613117) is 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone is O=C(Cc1cc(Br)ccc1F)c1ccc2c(c1)CNC2.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
The InChIKey is NKKZCRSHJTWAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c17-14-3-4-15(18)12(6-14)7-16(20)10-1-2-11-8-19-9-13(11)5-10/h1-6,19H,7-9H2.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone has a molecular weight of 334.19 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone is sourced from PubChem (CID 116613117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).