3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C23H18BrF3N2O2 — CID 16730916

IUPAC3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2ccccc2)(c2cccc(Br)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17BrN2.C2HF3O2/c22-18-11-6-10-17(13-18)21(16-8-2-1-3-9-16)14-15-7-4-5-12-19(15)20(23)24-21;3-2(4,5)1(6)7/h1-13H,14H2,(H2,23,24);(H,6,7)
InChIKeyQCHPNHZJJILPFX-UHFFFAOYSA-N
MW491.31 g/mol
LogP5.29
Rot. Bonds2

About 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730916) has the molecular formula C23H18BrF3N2O2 and a molecular weight of 491.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID16730916
Molecular FormulaC23H18BrF3N2O2
Molecular Weight491.31 g/mol
Exact Mass490.05
IUPAC Name3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2ccccc2)(c2cccc(Br)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17BrN2.C2HF3O2/c22-18-11-6-10-17(13-18)21(16-8-2-1-3-9-16)14-15-7-4-5-12-19(15)20(23)24-21;3-2(4,5)1(6)7/h1-13H,14H2,(H2,23,24);(H,6,7)
InChIKeyQCHPNHZJJILPFX-UHFFFAOYSA-N
XLogP5.29
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.31
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 16730916) is 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is NC1=NC(c2ccccc2)(c2cccc(Br)c2)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QCHPNHZJJILPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2.C2HF3O2/c22-18-11-6-10-17(13-18)21(16-8-2-1-3-9-16)14-15-7-4-5-12-19(15)20(23)24-21;3-2(4,5)1(6)7/h1-13H,14H2,(H2,23,24);(H,6,7).
What are the key properties of 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 491.31 g/mol, XLogP of 5.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).