2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione

C15H8BrClFNO2 — CID 67453982

IUPAC2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C15H8BrClFNO2/c16-11-6-12(17)8(5-13(11)18)7-19-14(20)9-3-1-2-4-10(9)15(19)21/h1-6H,7H2
InChIKeyZAYIYKFKZJOYCG-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.04
Rot. Bonds2

About 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione

2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione (PubChem CID 67453982) has the molecular formula C15H8BrClFNO2 and a molecular weight of 368.59 g/mol. Its IUPAC name is 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione
PubChem CID67453982
Molecular FormulaC15H8BrClFNO2
Molecular Weight368.59 g/mol
Exact Mass366.94
IUPAC Name2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C15H8BrClFNO2/c16-11-6-12(17)8(5-13(11)18)7-19-14(20)9-3-1-2-4-10(9)15(19)21/h1-6H,7H2
InChIKeyZAYIYKFKZJOYCG-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Bromobenzyl)isoindoline-1,3-dione
CID 334063
N-(4-bromobenzyl)-2-chloro-N-(2,5-dioxo-1-pyrrolidinyl)benzamide
CID 2243584
2-(2,6-dichlorobenzyl)-1H-isoindole-1,3(2H)-dione
CID 894059
1H-Isoindole-1,3(2H)-dione, 2-[(4-chlorophenyl)methyl]-
CID 257483
N-[(2-chloro-6-fluorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 18079973
2-(4-Bromobenzyl)isoindoline-1,3-dione
CID 893620
2-Benzyl-5-bromoisoindoline-1,3-dione
CID 2259945
2-(2-Chloro-6-fluorobenzyl)isoindoline-1,3-dione
CID 893580
2-[(2-Chlorophenyl)methyl]isoindole-1,3-dione
CID 893733
2-[(2R)-2-(4-bromophenyl)-4,4-difluorobut-3-enyl]isoindole-1,3-dione
CID 168334812
2-(4-Bromophenethyl)isoindoline-1,3-dione
CID 15036634
N-[(2-chloro-6-fluorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17417281

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione (CID 67453982) is 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(F)c(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is ZAYIYKFKZJOYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFNO2/c16-11-6-12(17)8(5-13(11)18)7-19-14(20)9-3-1-2-4-10(9)15(19)21/h1-6H,7H2.
What are the key properties of 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione?
2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 368.59 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chloro-5-fluorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 67453982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).