4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole

C12H9BrF3NO3 — CID 58432064

IUPAC4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole
SMILESCOc1cc(-c2ncoc2C(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C12H9BrF3NO3/c1-18-7-3-6(4-8(19-2)9(7)13)10-11(12(14,15)16)20-5-17-10/h3-5H,1-2H3
InChIKeyDBYDKNMKDVNUIJ-UHFFFAOYSA-N
MW352.11 g/mol
LogP4.14
Rot. Bonds3

About 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole

4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole (PubChem CID 58432064) has the molecular formula C12H9BrF3NO3 and a molecular weight of 352.11 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole
PubChem CID58432064
Molecular FormulaC12H9BrF3NO3
Molecular Weight352.11 g/mol
Exact Mass350.97
IUPAC Name4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole
SMILESCOc1cc(-c2ncoc2C(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C12H9BrF3NO3/c1-18-7-3-6(4-8(19-2)9(7)13)10-11(12(14,15)16)20-5-17-10/h3-5H,1-2H3
InChIKeyDBYDKNMKDVNUIJ-UHFFFAOYSA-N
XLogP4.14
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole?
The IUPAC name of 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole (CID 58432064) is 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole.
What is the SMILES notation for 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole?
The canonical SMILES for 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole is COc1cc(-c2ncoc2C(F)(F)F)cc(OC)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole?
The InChIKey is DBYDKNMKDVNUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO3/c1-18-7-3-6(4-8(19-2)9(7)13)10-11(12(14,15)16)20-5-17-10/h3-5H,1-2H3.
What are the key properties of 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole?
4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole has a molecular weight of 352.11 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,3-oxazole is sourced from PubChem (CID 58432064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).