2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

C15H13BrFNO — CID 83207714

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(Cc3cc(F)cc(Br)c3)cc21
InChIInChI=1S/C15H13BrFNO/c16-12-4-10(5-13(17)6-12)7-18-8-11-2-1-3-15(19)14(11)9-18/h4-6,8-9H,1-3,7H2
InChIKeyVJTKMMVWULKKIX-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.96
Rot. Bonds2

About 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one

2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83207714) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83207714
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(Cc3cc(F)cc(Br)c3)cc21
InChIInChI=1S/C15H13BrFNO/c16-12-4-10(5-13(17)6-12)7-18-8-11-2-1-3-15(19)14(11)9-18/h4-6,8-9H,1-3,7H2
InChIKeyVJTKMMVWULKKIX-UHFFFAOYSA-N
XLogP3.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one (CID 83207714) is 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(Cc3cc(F)cc(Br)c3)cc21.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is VJTKMMVWULKKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c16-12-4-10(5-13(17)6-12)7-18-8-11-2-1-3-15(19)14(11)9-18/h4-6,8-9H,1-3,7H2.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one?
2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 322.18 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83207714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).