1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone

C24H20F3N3O2 — CID 6621174

About 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone

1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 6621174) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone
• PubChem CID: 6621174
• Molecular Formula: C24H20F3N3O2
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.15
• IUPAC Name: 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone
• SMILES: Cc1cccc(C)c1/N=C1\Oc2ccccc2N(C(=O)C(F)(F)F)C1(C)c1ccccn1
• InChI: InChI=1S/C24H20F3N3O2/c1-15-9-8-10-16(2)20(15)29-21-23(3,19-13-6-7-14-28-19)30(22(31)24(25,26)27)17-11-4-5-12-18(17)32-21/h4-14H,1-3H3/b29-21-
• InChIKey: BTVFTQFAISVIFA-ANYBSYGZSA-N
• XLogP: 5.63
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone (CID 6621174) is 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone is Cc1cccc(C)c1/N=C1\Oc2ccccc2N(C(=O)C(F)(F)F)C1(C)c1ccccn1.

What is the InChIKey of 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone?

The InChIKey is BTVFTQFAISVIFA-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-15-9-8-10-16(2)20(15)29-21-23(3,19-13-6-7-14-28-19)30(22(31)24(25,26)27)17-11-4-5-12-18(17)32-21/h4-14H,1-3H3/b29-21-.

What are the key properties of 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone?

1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 439.44 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dimethylphenyl)imino-3-methyl-3-pyridin-2-yl-1,4-benzoxazin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 6621174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).