3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid

C23H19F3N2O2 — CID 16730839

IUPAC3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2cccc(-c3ccccc3)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2.C2HF3O2/c22-21-19-12-5-4-9-17(19)14-20(23-21)18-11-6-10-16(13-18)15-7-2-1-3-8-15;3-2(4,5)1(6)7/h1-13,20H,14H2,(H2,22,23);(H,6,7)
InChIKeyIZGOILZIFQOLCH-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.99
Rot. Bonds2

About 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid

3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730839) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID16730839
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2cccc(-c3ccccc3)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N2.C2HF3O2/c22-21-19-12-5-4-9-17(19)14-20(23-21)18-11-6-10-16(13-18)15-7-2-1-3-8-15;3-2(4,5)1(6)7/h1-13,20H,14H2,(H2,22,23);(H,6,7)
InChIKeyIZGOILZIFQOLCH-UHFFFAOYSA-N
XLogP4.99
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 16730839) is 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid is NC1=NC(c2cccc(-c3ccccc3)c2)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IZGOILZIFQOLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2.C2HF3O2/c22-21-19-12-5-4-9-17(19)14-20(23-21)18-11-6-10-16(13-18)15-7-2-1-3-8-15;3-2(4,5)1(6)7/h1-13,20H,14H2,(H2,22,23);(H,6,7).
What are the key properties of 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 412.41 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).