5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

C15H11BrFNO — CID 22031053

IUPAC5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C15H11BrFNO/c16-12-3-6-14-11(7-12)9-18(15(14)19)8-10-1-4-13(17)5-2-10/h1-7H,8-9H2
InChIKeyXBCVINXBOWDTOR-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.74
Rot. Bonds2

About 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one

5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 22031053) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
PubChem CID22031053
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1Cc1ccc(F)cc1
InChIInChI=1S/C15H11BrFNO/c16-12-3-6-14-11(7-12)9-18(15(14)19)8-10-1-4-13(17)5-2-10/h1-7H,8-9H2
InChIKeyXBCVINXBOWDTOR-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one (CID 22031053) is 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1Cc1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is XBCVINXBOWDTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c16-12-3-6-14-11(7-12)9-18(15(14)19)8-10-1-4-13(17)5-2-10/h1-7H,8-9H2.
What are the key properties of 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one?
5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 320.16 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 22031053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).