5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

C19H10F3N3O4 — CID 118162011

IUPAC5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESFc1cc2onc(OCc3ncccn3)c2cc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H10F3N3O4/c20-13-8-15-12(18(25-29-15)26-9-17-23-4-1-5-24-17)7-11(13)10-2-3-14-16(6-10)28-19(21,22)27-14/h1-8H,9H2
InChIKeySJUTYPSIIBALJR-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.32
Rot. Bonds4

About 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118162011) has the molecular formula C19H10F3N3O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118162011
Molecular FormulaC19H10F3N3O4
Molecular Weight401.30 g/mol
Exact Mass401.06
IUPAC Name5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESFc1cc2onc(OCc3ncccn3)c2cc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H10F3N3O4/c20-13-8-15-12(18(25-29-15)26-9-17-23-4-1-5-24-17)7-11(13)10-2-3-14-16(6-10)28-19(21,22)27-14/h1-8H,9H2
InChIKeySJUTYPSIIBALJR-UHFFFAOYSA-N
XLogP4.32
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole with MolForge

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Related Compounds

7-(4-Propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
CID 89478950
7-Pyrimidin-5-yl-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
CID 89480540
3-(Pyrimidin-2-ylmethoxy)-5-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-1,2-benzoxazole
CID 91810350
6-Fluoro-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161840
3-[(1-Propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161843
5-[3-Methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161847
3-((1-methyl-1H-imidazol-4-yl)methoxy)-5-(4-(trifluoromethoxy)phenyl)benzo[d]isoxazole
CID 118161858
5-(3-Chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161861
3-[(3-Methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161878
6-Fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161883
3-[(3-Ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161886
3-(Pyrimidin-2-ylmethoxy)-5-(4-(trifluoromethoxy)phenyl)benzo[d]isoxazole
CID 118161889

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118162011) is 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is Fc1cc2onc(OCc3ncccn3)c2cc1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is SJUTYPSIIBALJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N3O4/c20-13-8-15-12(18(25-29-15)26-9-17-23-4-1-5-24-17)7-11(13)10-2-3-14-16(6-10)28-19(21,22)27-14/h1-8H,9H2.
What are the key properties of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 401.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-fluoro-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118162011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).