1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine

C21H16F5NO — CID 161274694

About 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine

1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine (PubChem CID 161274694) has the molecular formula C21H16F5NO and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine
• PubChem CID: 161274694
• Molecular Formula: C21H16F5NO
• Molecular Weight: 393.36 g/mol
• Exact Mass: 393.12
• IUPAC Name: 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine
• SMILES: C=C1C(F)=CC(c2ccccc2)=C(c2c(F)cc(OC)cc2F)N1CC(F)F
• InChI: InChI=1S/C21H16F5NO/c1-12-16(22)10-15(13-6-4-3-5-7-13)21(27(12)11-19(25)26)20-17(23)8-14(28-2)9-18(20)24/h3-10,19H,1,11H2,2H3
• InChIKey: RJKWELYCBGGOHH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.36
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine?

The IUPAC name of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine (CID 161274694) is 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine.

What is the SMILES notation for 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine?

The canonical SMILES for 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine is C=C1C(F)=CC(c2ccccc2)=C(c2c(F)cc(OC)cc2F)N1CC(F)F.

What is the InChIKey of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine?

The InChIKey is RJKWELYCBGGOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO/c1-12-16(22)10-15(13-6-4-3-5-7-13)21(27(12)11-19(25)26)20-17(23)8-14(28-2)9-18(20)24/h3-10,19H,1,11H2,2H3.

What are the key properties of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine?

1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine has a molecular weight of 393.36 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-6-methylidene-3-phenylpyridine is sourced from PubChem (CID 161274694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).