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

C16H13BrFNO — CID 90283771

IUPAC2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)c(F)c1)N1Cc2ccccc2C1
InChIInChI=1S/C16H13BrFNO/c17-14-6-5-11(7-15(14)18)8-16(20)19-9-12-3-1-2-4-13(12)10-19/h1-7H,8-10H2
InChIKeyZXJXEQOVIWWABD-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.67
Rot. Bonds2

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

2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 90283771) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID90283771
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)c(F)c1)N1Cc2ccccc2C1
InChIInChI=1S/C16H13BrFNO/c17-14-6-5-11(7-15(14)18)8-16(20)19-9-12-3-1-2-4-13(12)10-19/h1-7H,8-10H2
InChIKeyZXJXEQOVIWWABD-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ST043827
CID 670093
(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746376
2-(2-Bromobenzyl)isoindoline-1,3-dione
CID 334063
(3R,3aR,7aR)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060468
2-[2-(4-bromophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 280603
2-(4-bromophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 14726024
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
5-Bromo-7-fluoro-2,3-dihydro-1H-isoindol-1-one
CID 49758024
5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one
CID 155368728
2-(4-Bromobenzyl)isoindoline-1,3-dione
CID 893620

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone (CID 90283771) is 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone is O=C(Cc1ccc(Br)c(F)c1)N1Cc2ccccc2C1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is ZXJXEQOVIWWABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c17-14-6-5-11(7-15(14)18)8-16(20)19-9-12-3-1-2-4-13(12)10-19/h1-7H,8-10H2.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 334.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 90283771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).