6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole

C15H9BrF3NO3 — CID 135345826

IUPAC6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(OCc2noc3cc(Br)ccc23)cc1
InChIInChI=1S/C15H9BrF3NO3/c16-9-1-6-12-13(20-23-14(12)7-9)8-21-10-2-4-11(5-3-10)22-15(17,18)19/h1-7H,8H2
InChIKeyZTZIDVHIJVMAON-UHFFFAOYSA-N
MW388.14 g/mol
LogP5.07
Rot. Bonds4

About 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole

6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole (PubChem CID 135345826) has the molecular formula C15H9BrF3NO3 and a molecular weight of 388.14 g/mol. Its IUPAC name is 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole
PubChem CID135345826
Molecular FormulaC15H9BrF3NO3
Molecular Weight388.14 g/mol
Exact Mass386.97
IUPAC Name6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(OCc2noc3cc(Br)ccc23)cc1
InChIInChI=1S/C15H9BrF3NO3/c16-9-1-6-12-13(20-23-14(12)7-9)8-21-10-2-4-11(5-3-10)22-15(17,18)19/h1-7H,8H2
InChIKeyZTZIDVHIJVMAON-UHFFFAOYSA-N
XLogP5.07
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.14
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole?
The IUPAC name of 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole (CID 135345826) is 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole?
The canonical SMILES for 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(OCc2noc3cc(Br)ccc23)cc1.
What is the InChIKey of 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole?
The InChIKey is ZTZIDVHIJVMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO3/c16-9-1-6-12-13(20-23-14(12)7-9)8-21-10-2-4-11(5-3-10)22-15(17,18)19/h1-7H,8H2.
What are the key properties of 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole?
6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole has a molecular weight of 388.14 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazole is sourced from PubChem (CID 135345826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).