2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

C21H11BrF3NO3 — CID 46089083

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2ccc3nc(-c4cc5c(cc4Br)OCO5)oc3c2)cc1
InChIInChI=1S/C21H11BrF3NO3/c22-15-9-19-18(27-10-28-19)8-14(15)20-26-16-6-3-12(7-17(16)29-20)11-1-4-13(5-2-11)21(23,24)25/h1-9H,10H2
InChIKeyMJPVGZXGPJRWJD-UHFFFAOYSA-N
MW462.22 g/mol
LogP6.67
Rot. Bonds2

About 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole (PubChem CID 46089083) has the molecular formula C21H11BrF3NO3 and a molecular weight of 462.22 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
PubChem CID46089083
Molecular FormulaC21H11BrF3NO3
Molecular Weight462.22 g/mol
Exact Mass460.99
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2ccc3nc(-c4cc5c(cc4Br)OCO5)oc3c2)cc1
InChIInChI=1S/C21H11BrF3NO3/c22-15-9-19-18(27-10-28-19)8-14(15)20-26-16-6-3-12(7-17(16)29-20)11-1-4-13(5-2-11)21(23,24)25/h1-9H,10H2
InChIKeyMJPVGZXGPJRWJD-UHFFFAOYSA-N
XLogP6.67
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.22
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole (CID 46089083) is 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole is FC(F)(F)c1ccc(-c2ccc3nc(-c4cc5c(cc4Br)OCO5)oc3c2)cc1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The InChIKey is MJPVGZXGPJRWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrF3NO3/c22-15-9-19-18(27-10-28-19)8-14(15)20-26-16-6-3-12(7-17(16)29-20)11-1-4-13(5-2-11)21(23,24)25/h1-9H,10H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?
2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole has a molecular weight of 462.22 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 46089083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).