3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C24H21F3N2O2 — CID 16730922

IUPAC3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(c2cccc(-c3ccccc3)c2)Cc2ccccc2C(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N2.C2HF3O2/c1-22(15-18-10-5-6-13-20(18)21(23)24-22)19-12-7-11-17(14-19)16-8-3-2-4-9-16;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H2,23,24);(H,6,7)
InChIKeyXQRYHJYTPLAAOZ-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.16
Rot. Bonds2

About 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730922) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID16730922
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(c2cccc(-c3ccccc3)c2)Cc2ccccc2C(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N2.C2HF3O2/c1-22(15-18-10-5-6-13-20(18)21(23)24-22)19-12-7-11-17(14-19)16-8-3-2-4-9-16;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H2,23,24);(H,6,7)
InChIKeyXQRYHJYTPLAAOZ-UHFFFAOYSA-N
XLogP5.16
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 16730922) is 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is CC1(c2cccc(-c3ccccc3)c2)Cc2ccccc2C(N)=N1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XQRYHJYTPLAAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2.C2HF3O2/c1-22(15-18-10-5-6-13-20(18)21(23)24-22)19-12-7-11-17(14-19)16-8-3-2-4-9-16;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H2,23,24);(H,6,7).
What are the key properties of 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).