3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine

C21H16BrFN2O — CID 58579518

IUPAC3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine
SMILESCOc1ccc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)cc1
InChIInChI=1S/C21H16BrFN2O/c1-26-16-10-8-13(9-11-16)21(14-4-2-5-15(22)12-14)17-6-3-7-18(23)19(17)20(24)25-21/h2-12H,1H3,(H2,24,25)
InChIKeyKXTWUNJCHNJYIP-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.61
Rot. Bonds3

About 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine

3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine (PubChem CID 58579518) has the molecular formula C21H16BrFN2O and a molecular weight of 411.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine
PubChem CID58579518
Molecular FormulaC21H16BrFN2O
Molecular Weight411.27 g/mol
Exact Mass410.04
IUPAC Name3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine
SMILESCOc1ccc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)cc1
InChIInChI=1S/C21H16BrFN2O/c1-26-16-10-8-13(9-11-16)21(14-4-2-5-15(22)12-14)17-6-3-7-18(23)19(17)20(24)25-21/h2-12H,1H3,(H2,24,25)
InChIKeyKXTWUNJCHNJYIP-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine?
The IUPAC name of 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine (CID 58579518) is 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine is COc1ccc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)cc1.
What is the InChIKey of 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine?
The InChIKey is KXTWUNJCHNJYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O/c1-26-16-10-8-13(9-11-16)21(14-4-2-5-15(22)12-14)17-6-3-7-18(23)19(17)20(24)25-21/h2-12H,1H3,(H2,24,25).
What are the key properties of 3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine?
3-(3-bromophenyl)-7-fluoro-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-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine is sourced from PubChem (CID 58579518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).