6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

C22H23F2N5O — CID 44656871

About 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (PubChem CID 44656871) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.

Molecular Properties

• Compound Name: 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
• PubChem CID: 44656871
• Molecular Formula: C22H23F2N5O
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
• SMILES: CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3F)C2C1.CCO
• InChI: InChI=1S/C20H17F2N5.C2H6O/c1-2-27-6-5-13-15(8-23)19(26)20(10-24,11-25)18(16(13)9-27)14-4-3-12(21)7-17(14)22;1-2-3/h3-5,7,16,18H,2,6,9,26H2,1H3;3H,2H2,1H3
• InChIKey: KALPNYKVFVJSIZ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 120.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?

The IUPAC name of 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (CID 44656871) is 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.

What is the SMILES notation for 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?

The canonical SMILES for 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3F)C2C1.CCO.

What is the InChIKey of 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?

The InChIKey is KALPNYKVFVJSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5.C2H6O/c1-2-27-6-5-13-15(8-23)19(26)20(10-24,11-25)18(16(13)9-27)14-4-3-12(21)7-17(14)22;1-2-3/h3-5,7,16,18H,2,6,9,26H2,1H3;3H,2H2,1H3.

What are the key properties of 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?

6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol has a molecular weight of 411.46 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-8-(2,4-difluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is sourced from PubChem (CID 44656871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).