5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

C20H13F4N3O3 — CID 118161920

About 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161920) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
• PubChem CID: 118161920
• Molecular Formula: C20H13F4N3O3
• Molecular Weight: 419.33 g/mol
• Exact Mass: 419.09
• IUPAC Name: 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
• SMILES: COc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12
• InChI: InChI=1S/C20H13F4N3O3/c1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17/h2-9H,10H2,1H3
• InChIKey: YYWYFBVXVIQTQT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 70.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.33
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?

The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161920) is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?

The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is COc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12.

What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?

The InChIKey is YYWYFBVXVIQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17/h2-9H,10H2,1H3.

What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?

5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 419.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).