3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C19H12F3N3O3 — CID 118161889

IUPAC3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cc1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)27-14-5-2-12(3-6-14)13-4-7-16-15(10-13)18(25-28-16)26-11-17-23-8-1-9-24-17/h1-10H,11H2
InChIKeyVKKGFBLYQOQNLV-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.76
Rot. Bonds5

About 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161889) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161889
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cc1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)27-14-5-2-12(3-6-14)13-4-7-16-15(10-13)18(25-28-16)26-11-17-23-8-1-9-24-17/h1-10H,11H2
InChIKeyVKKGFBLYQOQNLV-UHFFFAOYSA-N
XLogP4.76
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161889) is 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4ncccn4)c3c2)cc1.
What is the InChIKey of 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is VKKGFBLYQOQNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c20-19(21,22)27-14-5-2-12(3-6-14)13-4-7-16-15(10-13)18(25-28-16)26-11-17-23-8-1-9-24-17/h1-10H,11H2.
What are the key properties of 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 387.32 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).