3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole

C11H9BrF3NO2 — CID 155413172

IUPAC3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCOC1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C11H9BrF3NO2/c1-17-10(11(13,14)15)6-9(16-18-10)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyKXNDWHYKHUCNJV-UHFFFAOYSA-N
MW324.10 g/mol
LogP3.48
Rot. Bonds2

About 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole

3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 155413172) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID155413172
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCOC1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C11H9BrF3NO2/c1-17-10(11(13,14)15)6-9(16-18-10)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyKXNDWHYKHUCNJV-UHFFFAOYSA-N
XLogP3.48
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole (CID 155413172) is 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole is COC1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is KXNDWHYKHUCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c1-17-10(11(13,14)15)6-9(16-18-10)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole?
3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 324.10 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 155413172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).