2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole

C16H15BrFN — CID 146447982

IUPAC2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole
SMILESCC1c2c(F)ccc(Br)c2CN1Cc1ccccc1
InChIInChI=1S/C16H15BrFN/c1-11-16-13(14(17)7-8-15(16)18)10-19(11)9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyPNTVGYLXNZQGGD-UHFFFAOYSA-N
MW320.20 g/mol
LogP4.66
Rot. Bonds2

About 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole

2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole (PubChem CID 146447982) has the molecular formula C16H15BrFN and a molecular weight of 320.20 g/mol. Its IUPAC name is 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole
PubChem CID146447982
Molecular FormulaC16H15BrFN
Molecular Weight320.20 g/mol
Exact Mass319.04
IUPAC Name2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole
SMILESCC1c2c(F)ccc(Br)c2CN1Cc1ccccc1
InChIInChI=1S/C16H15BrFN/c1-11-16-13(14(17)7-8-15(16)18)10-19(11)9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyPNTVGYLXNZQGGD-UHFFFAOYSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aR,9bS)-9-Bromo-3-(3-methyl-but-2-enyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 9973280
(6R,10bR)-6-(2-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903151
(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-4-cyclohexyl-N,N-dimethylpyrrolidin-3-amine
CID 137644092
rel-(3R,4S)-1-(2-Bromo-6-fluorobenzyl)-N,N-dimethyl-4-phenylpyrrolidin-3-amine
CID 137646599
US10207991, Ex. Cpd. No. 21
CID 118282965
US10207991, Ex. Cpd. No. 22
CID 118282970
4-bromo-2,3-dihydro-1H-isoindole
CID 14795870
4-Bromo-Isoindoline HCl
CID 44228644
4-bromo-7-fluoro-2,3-dihydro-1H-isoindole
CID 84049417
(R)-5-Bromo-1-methyl-2-tritylisoindoline
CID 53897714
2-(3-Bromophenyl)-1-methylpyrrolidine
CID 284900
4-bromo-5-fluoro-2,3-dihydro-1H-isoindole hydrochloride
CID 165805170

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole?
The IUPAC name of 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole (CID 146447982) is 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole.
What is the SMILES notation for 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole?
The canonical SMILES for 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole is CC1c2c(F)ccc(Br)c2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole?
The InChIKey is PNTVGYLXNZQGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c1-11-16-13(14(17)7-8-15(16)18)10-19(11)9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole?
2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole has a molecular weight of 320.20 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-bromo-7-fluoro-1-methyl-1,3-dihydroisoindole is sourced from PubChem (CID 146447982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).