methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate

C21H12F8N2O3 — CID 139917700

About methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate

methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate (PubChem CID 139917700) has the molecular formula C21H12F8N2O3 and a molecular weight of 492.32 g/mol. Its IUPAC name is methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate.

Molecular Properties

• Compound Name: methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate
• PubChem CID: 139917700
• Molecular Formula: C21H12F8N2O3
• Molecular Weight: 492.32 g/mol
• Exact Mass: 492.07
• IUPAC Name: methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate
• SMILES: CO/C=N/c1c(Oc2ccc(F)c(C(F)(F)F)c2)ccnc1Oc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H12F8N2O3/c1-32-10-31-18-17(33-11-2-4-15(22)13(8-11)20(24,25)26)6-7-30-19(18)34-12-3-5-16(23)14(9-12)21(27,28)29/h2-10H,1H3/b31-10+
• InChIKey: ADRLKWMTTAYWGI-VNTWQREPSA-N
• XLogP: 7.29
• TPSA: 52.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.32
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate?

The IUPAC name of methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate (CID 139917700) is methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate.

What is the SMILES notation for methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate?

The canonical SMILES for methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate is CO/C=N/c1c(Oc2ccc(F)c(C(F)(F)F)c2)ccnc1Oc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate?

The InChIKey is ADRLKWMTTAYWGI-VNTWQREPSA-N. The full InChI is InChI=1S/C21H12F8N2O3/c1-32-10-31-18-17(33-11-2-4-15(22)13(8-11)20(24,25)26)6-7-30-19(18)34-12-3-5-16(23)14(9-12)21(27,28)29/h2-10H,1H3/b31-10+.

What are the key properties of methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate?

methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate has a molecular weight of 492.32 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate is sourced from PubChem (CID 139917700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).