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

C13H7ClF3N3O2 — CID 89483705

IUPAC7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
SMILESFC(F)(F)COc1noc2c(-c3cncnc3Cl)cccc12
InChIInChI=1S/C13H7ClF3N3O2/c14-11-9(4-18-6-19-11)7-2-1-3-8-10(7)22-20-12(8)21-5-13(15,16)17/h1-4,6H,5H2
InChIKeyKVBLODKSMXWNHZ-UHFFFAOYSA-N
MW329.67 g/mol
LogP3.88
Rot. Bonds3

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

7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole (PubChem CID 89483705) has the molecular formula C13H7ClF3N3O2 and a molecular weight of 329.67 g/mol. Its IUPAC name is 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
PubChem CID89483705
Molecular FormulaC13H7ClF3N3O2
Molecular Weight329.67 g/mol
Exact Mass329.02
IUPAC Name7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
SMILESFC(F)(F)COc1noc2c(-c3cncnc3Cl)cccc12
InChIInChI=1S/C13H7ClF3N3O2/c14-11-9(4-18-6-19-11)7-2-1-3-8-10(7)22-20-12(8)21-5-13(15,16)17/h1-4,6H,5H2
InChIKeyKVBLODKSMXWNHZ-UHFFFAOYSA-N
XLogP3.88
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The IUPAC name of 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole (CID 89483705) is 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole.
What is the SMILES notation for 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The canonical SMILES for 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole is FC(F)(F)COc1noc2c(-c3cncnc3Cl)cccc12.
What is the InChIKey of 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
The InChIKey is KVBLODKSMXWNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O2/c14-11-9(4-18-6-19-11)7-2-1-3-8-10(7)22-20-12(8)21-5-13(15,16)17/h1-4,6H,5H2.
What are the key properties of 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole?
7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole has a molecular weight of 329.67 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloropyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole is sourced from PubChem (CID 89483705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).