7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole

C16H14F3N3O3 — CID 89478950

IUPAC7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
SMILESCC(C)Oc1ncncc1-c1cccc2c(OCC(F)(F)F)noc12
InChIInChI=1S/C16H14F3N3O3/c1-9(2)24-14-12(6-20-8-21-14)10-4-3-5-11-13(10)25-22-15(11)23-7-16(17,18)19/h3-6,8-9H,7H2,1-2H3
InChIKeyUMGATQAEMUCJNQ-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.01
Rot. Bonds5

About 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole

7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole (PubChem CID 89478950) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
PubChem CID89478950
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
SMILESCC(C)Oc1ncncc1-c1cccc2c(OCC(F)(F)F)noc12
InChIInChI=1S/C16H14F3N3O3/c1-9(2)24-14-12(6-20-8-21-14)10-4-3-5-11-13(10)25-22-15(11)23-7-16(17,18)19/h3-6,8-9H,7H2,1-2H3
InChIKeyUMGATQAEMUCJNQ-UHFFFAOYSA-N
XLogP4.01
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The IUPAC name of 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole (CID 89478950) is 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole.
What is the SMILES notation for 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The canonical SMILES for 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole is CC(C)Oc1ncncc1-c1cccc2c(OCC(F)(F)F)noc12.
What is the InChIKey of 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The InChIKey is UMGATQAEMUCJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-9(2)24-14-12(6-20-8-21-14)10-4-3-5-11-13(10)25-22-15(11)23-7-16(17,18)19/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole has a molecular weight of 353.30 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole is sourced from PubChem (CID 89478950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).