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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Related Compounds

(5-Bromopyridin-3-yl)(phenyl)methanone
CID 796643
1-(1-benzyl-5-bromo-1H-indol-3-yl)-2,2,2-trifluoroethanone
CID 46500453
1-[5-bromo-1-(4-fluorobenzyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 3704630
3-Acetyl-4-(4-fluorophenyl)-1-ethenyl pyrrole
CID 72697456
(1-Benzyl-4-bromo-2-fluoropyrrol-3-yl)-phenylmethanone
CID 176422188
1-[1,4-Bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone
CID 18363505
1-[4-[(4-Fluorophenyl)methyl]-1-methylpyrrol-3-yl]ethanone
CID 21358899
1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]ethane-1,2-dione
CID 59772667
(5-Bromo-1-ethylindol-3-yl)-(4-fluorophenyl)methanone
CID 69874053
(5-Bromo-2-fluorophenyl)(pyridin-3-yl)methanone
CID 79018099
(3-bromophenyl)-[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]methanone
CID 90645643
(4-bromophenyl)-[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]methanone
CID 90645738

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).