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

C21H15BrF2N2O — CID 58579521

IUPAC3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine
SMILESCOc1cc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)ccc1F
InChIInChI=1S/C21H15BrF2N2O/c1-27-18-11-13(8-9-16(18)23)21(12-4-2-5-14(22)10-12)15-6-3-7-17(24)19(15)20(25)26-21/h2-11H,1H3,(H2,25,26)
InChIKeyAPJAJJHAXJLPEX-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.75
Rot. Bonds3

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

3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine (PubChem CID 58579521) has the molecular formula C21H15BrF2N2O and a molecular weight of 429.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine
PubChem CID58579521
Molecular FormulaC21H15BrF2N2O
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine
SMILESCOc1cc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)ccc1F
InChIInChI=1S/C21H15BrF2N2O/c1-27-18-11-13(8-9-16(18)23)21(12-4-2-5-14(22)10-12)15-6-3-7-17(24)19(15)20(25)26-21/h2-11H,1H3,(H2,25,26)
InChIKeyAPJAJJHAXJLPEX-UHFFFAOYSA-N
XLogP4.75
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.75
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-fluoro-3-methoxyphenyl)isoindol-1-amine?
The IUPAC name of 3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine (CID 58579521) is 3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine is COc1cc(C2(c3cccc(Br)c3)N=C(N)c3c(F)cccc32)ccc1F.
What is the InChIKey of 3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine?
The InChIKey is APJAJJHAXJLPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O/c1-27-18-11-13(8-9-16(18)23)21(12-4-2-5-14(22)10-12)15-6-3-7-17(24)19(15)20(25)26-21/h2-11H,1H3,(H2,25,26).
What are the key properties of 3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine?
3-(3-bromophenyl)-7-fluoro-3-(4-fluoro-3-methoxyphenyl)isoindol-1-amine has a molecular weight of 429.26 g/mol, XLogP of 4.75, 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-fluoro-3-methoxyphenyl)isoindol-1-amine is sourced from PubChem (CID 58579521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).