2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid

C20H19Cl2F3N2O2 — CID 66865129

About 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid

2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 66865129) has the molecular formula C20H19Cl2F3N2O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid
• PubChem CID: 66865129
• Molecular Formula: C20H19Cl2F3N2O2
• Molecular Weight: 447.28 g/mol
• Exact Mass: 446.08
• IUPAC Name: 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18Cl2N2.C2HF3O2/c19-11-7-14-15(13-3-1-2-4-18(13)21)9-22(12-5-6-12)10-16(14)17(20)8-11;3-2(4,5)1(6)7/h1-4,7-8,12,15H,5-6,9-10,21H2;(H,6,7)/t15-;/m0./s1
• InChIKey: WGXPGCHBIUTPTJ-RSAXXLAASA-N
• XLogP: 5.32
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.28
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid (CID 66865129) is 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid is Nc1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid?

The InChIKey is WGXPGCHBIUTPTJ-RSAXXLAASA-N. The full InChI is InChI=1S/C18H18Cl2N2.C2HF3O2/c19-11-7-14-15(13-3-1-2-4-18(13)21)9-22(12-5-6-12)10-16(14)17(20)8-11;3-2(4,5)1(6)7/h1-4,7-8,12,15H,5-6,9-10,21H2;(H,6,7)/t15-;/m0./s1.

What are the key properties of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid?

2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 447.28 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66865129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).