3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine

C21H16BrFN2O — CID 59596272

IUPAC3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine
SMILESCOc1ccc(C2(c3ccc(F)c(Br)c3)N=C(N)c3ccccc32)cc1
InChIInChI=1S/C21H16BrFN2O/c1-26-15-9-6-13(7-10-15)21(14-8-11-19(23)18(22)12-14)17-5-3-2-4-16(17)20(24)25-21/h2-12H,1H3,(H2,24,25)
InChIKeyPYCQGMALGINHML-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.61
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine

3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine (PubChem CID 59596272) has the molecular formula C21H16BrFN2O and a molecular weight of 411.27 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine
PubChem CID59596272
Molecular FormulaC21H16BrFN2O
Molecular Weight411.27 g/mol
Exact Mass410.04
IUPAC Name3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine
SMILESCOc1ccc(C2(c3ccc(F)c(Br)c3)N=C(N)c3ccccc32)cc1
InChIInChI=1S/C21H16BrFN2O/c1-26-15-9-6-13(7-10-15)21(14-8-11-19(23)18(22)12-14)17-5-3-2-4-16(17)20(24)25-21/h2-12H,1H3,(H2,24,25)
InChIKeyPYCQGMALGINHML-UHFFFAOYSA-N
XLogP4.61
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dichloro-4-pyridinyl)-3-(3-methoxyphenyl)isoindol-1-amine
CID 59596261
4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
CID 143599411
3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine
CID 58579518
3-(4-methoxyphenyl)-3-[3-(5-methylfuran-2-yl)phenyl]isoindol-1-amine
CID 59596308
3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine
CID 59596275
3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 67273059
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685
3-[3-(2-fluoro-3-pyridinyl)phenyl]-3-(4-methylsulfonylphenyl)isoindol-1-amine
CID 25154233
7-fluoro-3-[3-(2-fluoro-3-methoxyphenyl)phenyl]-3-pyridin-4-ylisoindol-1-amine
CID 46206293
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
CID 91206356
5-[3-(2-fluoro-3-methoxyphenyl)phenyl]-5-pyridin-4-ylpyrrolo[3,4-b]pyridin-7-amine
CID 25119895

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine (CID 59596272) is 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine is COc1ccc(C2(c3ccc(F)c(Br)c3)N=C(N)c3ccccc32)cc1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine?
The InChIKey is PYCQGMALGINHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O/c1-26-15-9-6-13(7-10-15)21(14-8-11-19(23)18(22)12-14)17-5-3-2-4-16(17)20(24)25-21/h2-12H,1H3,(H2,24,25).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine?
3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine has a molecular weight of 411.27 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine is sourced from PubChem (CID 59596272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).