2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione

C15H8BrF2NO2 — CID 60774167

IUPAC2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
SMILESO=C1c2cc(F)c(F)cc2C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H8BrF2NO2/c16-9-3-1-2-8(4-9)7-19-14(20)10-5-12(17)13(18)6-11(10)15(19)21/h1-6H,7H2
InChIKeyNJANLGMEMVDHKN-UHFFFAOYSA-N
MW352.13 g/mol
LogP3.52
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione

2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione (PubChem CID 60774167) has the molecular formula C15H8BrF2NO2 and a molecular weight of 352.13 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
PubChem CID60774167
Molecular FormulaC15H8BrF2NO2
Molecular Weight352.13 g/mol
Exact Mass350.97
IUPAC Name2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
SMILESO=C1c2cc(F)c(F)cc2C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C15H8BrF2NO2/c16-9-3-1-2-8(4-9)7-19-14(20)10-5-12(17)13(18)6-11(10)15(19)21/h1-6H,7H2
InChIKeyNJANLGMEMVDHKN-UHFFFAOYSA-N
XLogP3.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
1-[(3-bromophenyl)methyl]-4,6-difluoroindole-2,3-dione
CID 61358318
1-[(3-bromophenyl)methyl]benzo[cd]indol-2-one
CID 63459019
1-[(3-bromophenyl)methyl]imidazolidine-2,4,5-trione
CID 61410415
1-[(3-bromophenyl)methyl]-6-chloroindole-2,3-dione
CID 61355930
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674540
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10807143
2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione (CID 60774167) is 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione is O=C1c2cc(F)c(F)cc2C(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione?
The InChIKey is NJANLGMEMVDHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF2NO2/c16-9-3-1-2-8(4-9)7-19-14(20)10-5-12(17)13(18)6-11(10)15(19)21/h1-6H,7H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione?
2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione has a molecular weight of 352.13 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione is sourced from PubChem (CID 60774167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).