3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid

C24H20BrF3N2O3 — CID 67273059

IUPAC3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2(c3cccc(Br)c3)N=C(N)c3ccccc32)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19BrN2O.C2HF3O2/c1-14-12-16(10-11-20(14)26-2)22(15-6-5-7-17(23)13-15)19-9-4-3-8-18(19)21(24)25-22;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,24,25);(H,6,7)
InChIKeyXTCNNFFXYHELBM-UHFFFAOYSA-N
MW521.33 g/mol
LogP5.41
Rot. Bonds3

About 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid

3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 67273059) has the molecular formula C24H20BrF3N2O3 and a molecular weight of 521.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
PubChem CID67273059
Molecular FormulaC24H20BrF3N2O3
Molecular Weight521.33 g/mol
Exact Mass520.06
IUPAC Name3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2(c3cccc(Br)c3)N=C(N)c3ccccc32)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19BrN2O.C2HF3O2/c1-14-12-16(10-11-20(14)26-2)22(15-6-5-7-17(23)13-15)19-9-4-3-8-18(19)21(24)25-22;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,24,25);(H,6,7)
InChIKeyXTCNNFFXYHELBM-UHFFFAOYSA-N
XLogP5.41
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.33
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine
CID 59596275
3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875042
3-(3-bromophenyl)-7-fluoro-3-(4-methoxyphenyl)isoindol-1-amine
CID 58579518
3-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)isoindol-1-amine
CID 59596272
5-(3-bromophenyl)-5-(3-chloro-4-methoxyphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 59327536
5-(3-bromophenyl)-5-(4-fluoro-3,5-dimethylphenyl)pyrrolo[3,4-b]pyridin-7-amine
CID 59327504
4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
CID 143599411
3-(4-methoxyphenyl)-3-[3-(5-methylfuran-2-yl)phenyl]isoindol-1-amine
CID 59596308
2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 174572032
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid
CID 16731238
3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730922
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-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid (CID 67273059) is 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid is COc1ccc(C2(c3cccc(Br)c3)N=C(N)c3ccccc32)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XTCNNFFXYHELBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O.C2HF3O2/c1-14-12-16(10-11-20(14)26-2)22(15-6-5-7-17(23)13-15)19-9-4-3-8-18(19)21(24)25-22;3-2(4,5)1(6)7/h3-13H,1-2H3,(H2,24,25);(H,6,7).
What are the key properties of 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 521.33 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-(4-methoxy-3-methylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67273059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).