2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone

C16H12BrF2NO — CID 106272807

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)c1ccc2c(c1)CNC2
InChIInChI=1S/C16H12BrF2NO/c17-13-3-4-14(18)12(16(13)19)6-15(21)9-1-2-10-7-20-8-11(10)5-9/h1-5,20H,6-8H2
InChIKeyPEANHKIITBAGGY-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.76
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone (PubChem CID 106272807) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
PubChem CID106272807
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)c1ccc2c(c1)CNC2
InChIInChI=1S/C16H12BrF2NO/c17-13-3-4-14(18)12(16(13)19)6-15(21)9-1-2-10-7-20-8-11(10)5-9/h1-5,20H,6-8H2
InChIKeyPEANHKIITBAGGY-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-indol-6-yl)ethanone
CID 106272804
2-(5-bromo-2-fluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone
CID 116613117
2-(3-bromo-2,6-difluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 106266017
2-(3-bromo-2,6-difluorophenyl)-1-(4-bromophenyl)ethanone
CID 106265929
2-(3-bromo-2,6-difluorophenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 106266357
2-(3-bromo-2,6-difluorophenyl)-1-(4-iodophenyl)ethanone
CID 114166217
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609313
2-(3-bromo-2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106266342
1-[4-(2-aminoethyl)phenyl]-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272613
2-(3-bromo-2,6-difluorophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 106266355
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone (CID 106272807) is 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone is O=C(Cc1c(F)ccc(Br)c1F)c1ccc2c(c1)CNC2.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
The InChIKey is PEANHKIITBAGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c17-13-3-4-14(18)12(16(13)19)6-15(21)9-1-2-10-7-20-8-11(10)5-9/h1-5,20H,6-8H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone has a molecular weight of 352.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1H-isoindol-5-yl)ethanone is sourced from PubChem (CID 106272807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).