[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate

C20H17Cl2F3N2O2 — CID 90915923

About [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate

[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate (PubChem CID 90915923) has the molecular formula C20H17Cl2F3N2O2 and a molecular weight of 445.27 g/mol. Its IUPAC name is [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate
• PubChem CID: 90915923
• Molecular Formula: C20H17Cl2F3N2O2
• Molecular Weight: 445.27 g/mol
• Exact Mass: 444.06
• IUPAC Name: [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate
• SMILES: O=C(ONc1ccccc1C1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21)C(F)(F)F
• InChI: InChI=1S/C20H17Cl2F3N2O2/c21-11-7-14-15(9-27(12-5-6-12)10-16(14)17(22)8-11)13-3-1-2-4-18(13)26-29-19(28)20(23,24)25/h1-4,7-8,12,15,26H,5-6,9-10H2
• InChIKey: RTRQLLUJTMWJKM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.27
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate?

The IUPAC name of [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate (CID 90915923) is [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate is O=C(ONc1ccccc1C1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21)C(F)(F)F.

What is the InChIKey of [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate?

The InChIKey is RTRQLLUJTMWJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O2/c21-11-7-14-15(9-27(12-5-6-12)10-16(14)17(22)8-11)13-3-1-2-4-18(13)26-29-19(28)20(23,24)25/h1-4,7-8,12,15,26H,5-6,9-10H2.

What are the key properties of [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate?

[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate has a molecular weight of 445.27 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90915923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).