2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline

C16H12Cl3F2N4O2P — CID 162734168

About 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline

2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline (PubChem CID 162734168) has the molecular formula C16H12Cl3F2N4O2P and a molecular weight of 467.63 g/mol. Its IUPAC name is 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline
• PubChem CID: 162734168
• Molecular Formula: C16H12Cl3F2N4O2P
• Molecular Weight: 467.63 g/mol
• Exact Mass: 465.97
• IUPAC Name: 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline
• SMILES: CP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cn1)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C16H12Cl3F2N4O2P/c1-28(26,25-13-5-3-10(17)6-12(13)18)8-11-4-2-9(7-22-11)14-23-15(27-24-14)16(19,20)21/h2-7H,8H2,1H3,(H,25,26)
• InChIKey: IAMCRYCMVPYBHF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline?

The IUPAC name of 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline (CID 162734168) is 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline.

What is the SMILES notation for 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline?

The canonical SMILES for 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline is CP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cn1)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline?

The InChIKey is IAMCRYCMVPYBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3F2N4O2P/c1-28(26,25-13-5-3-10(17)6-12(13)18)8-11-4-2-9(7-22-11)14-23-15(27-24-14)16(19,20)21/h2-7H,8H2,1H3,(H,25,26).

What are the key properties of 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline?

2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline has a molecular weight of 467.63 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline is sourced from PubChem (CID 162734168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).