3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole

C14H12Cl2F3NO — CID 132967297

IUPAC3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCC(C)(C)c1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)on1
InChIInChI=1S/C14H12Cl2F3NO/c1-13(2,3)11-6-10(21-20-11)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6H,1-3H3
InChIKeyPXWRZXASHYIFJT-UHFFFAOYSA-N
MW338.16 g/mol
LogP5.96
Rot. Bonds1

About 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole

3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 132967297) has the molecular formula C14H12Cl2F3NO and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID132967297
Molecular FormulaC14H12Cl2F3NO
Molecular Weight338.16 g/mol
Exact Mass337.02
IUPAC Name3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCC(C)(C)c1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)on1
InChIInChI=1S/C14H12Cl2F3NO/c1-13(2,3)11-6-10(21-20-11)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6H,1-3H3
InChIKeyPXWRZXASHYIFJT-UHFFFAOYSA-N
XLogP5.96
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.16
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 132967297) is 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole is CC(C)(C)c1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)on1.
What is the InChIKey of 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is PXWRZXASHYIFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3NO/c1-13(2,3)11-6-10(21-20-11)12-8(15)4-7(5-9(12)16)14(17,18)19/h4-6H,1-3H3.
What are the key properties of 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole?
3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 338.16 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 132967297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).