2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine

C42H33ClF4N4O6 — CID 162011863

About 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine

2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine (PubChem CID 162011863) has the molecular formula C42H33ClF4N4O6 and a molecular weight of 801.19 g/mol. Its IUPAC name is 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
• PubChem CID: 162011863
• Molecular Formula: C42H33ClF4N4O6
• Molecular Weight: 801.19 g/mol
• Exact Mass: 800.20
• IUPAC Name: 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
• SMILES: Cc1cc2c(cc1-c1ccc(N)nc1)OCCO2.Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OCCO2.O=C(Cl)c1c(F)cccc1F
• InChI: InChI=1S/C21H16F2N2O3.C14H14N2O2.C7H3ClF2O/c1-12-9-17-18(28-8-7-27-17)10-14(12)13-5-6-19(24-11-13)25-21(26)20-15(22)3-2-4-16(20)23;1-9-6-12-13(18-5-4-17-12)7-11(9)10-2-3-14(15)16-8-10;8-7(11)6-4(9)2-1-3-5(6)10/h2-6,9-11H,7-8H2,1H3,(H,24,25,26);2-3,6-8H,4-5H2,1H3,(H2,15,16);1-3H
• InChIKey: YTOWPKAKNOLXAP-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 134.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.19
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?

The IUPAC name of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine (CID 162011863) is 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine.

What is the SMILES notation for 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?

The canonical SMILES for 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine is Cc1cc2c(cc1-c1ccc(N)nc1)OCCO2.Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OCCO2.O=C(Cl)c1c(F)cccc1F.

What is the InChIKey of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?

The InChIKey is YTOWPKAKNOLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3.C14H14N2O2.C7H3ClF2O/c1-12-9-17-18(28-8-7-27-17)10-14(12)13-5-6-19(24-11-13)25-21(26)20-15(22)3-2-4-16(20)23;1-9-6-12-13(18-5-4-17-12)7-11(9)10-2-3-14(15)16-8-10;8-7(11)6-4(9)2-1-3-5(6)10/h2-6,9-11H,7-8H2,1H3,(H,24,25,26);2-3,6-8H,4-5H2,1H3,(H2,15,16);1-3H.

What are the key properties of 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine?

2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine has a molecular weight of 801.19 g/mol, XLogP of 9.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine is sourced from PubChem (CID 162011863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).