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

C21H15F4N3O3 — CID 123259187

IUPAC5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(C(F)(F)CF)cc2F)cc2c(OCc3ncccn3)noc12
InChIInChI=1S/C21H15F4N3O3/c1-29-17-8-12(14-4-3-13(9-16(14)23)21(24,25)11-22)7-15-19(17)31-28-20(15)30-10-18-26-5-2-6-27-18/h2-9H,10-11H2,1H3
InChIKeyOJMAYTZVVOITTC-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.07
Rot. Bonds7

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

5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 123259187) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID123259187
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(C(F)(F)CF)cc2F)cc2c(OCc3ncccn3)noc12
InChIInChI=1S/C21H15F4N3O3/c1-29-17-8-12(14-4-3-13(9-16(14)23)21(24,25)11-22)7-15-19(17)31-28-20(15)30-10-18-26-5-2-6-27-18/h2-9H,10-11H2,1H3
InChIKeyOJMAYTZVVOITTC-UHFFFAOYSA-N
XLogP5.07
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-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
5-[3-Methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161847
5-(3-Chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161861
6-Fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161883
3-(Pyrimidin-2-ylmethoxy)-5-(4-(trifluoromethoxy)phenyl)benzo[d]isoxazole
CID 118161889
6-Ethyl-3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161891
3-[(4-Morpholin-4-ylpyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161892
6-Methoxy-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161893
7-Methyl-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
CID 118161898

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 123259187) is 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is COc1cc(-c2ccc(C(F)(F)CF)cc2F)cc2c(OCc3ncccn3)noc12.
What is the InChIKey of 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is OJMAYTZVVOITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c1-29-17-8-12(14-4-3-13(9-16(14)23)21(24,25)11-22)7-15-19(17)31-28-20(15)30-10-18-26-5-2-6-27-18/h2-9H,10-11H2,1H3.
What are the key properties of 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 433.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1,1,2-trifluoroethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 123259187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).