5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole

C22H24F3NO — CID 16727566

IUPAC5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H24F3NO/c1-20(2,3)15-11-16(21(4,5)6)18-17(12-15)26-19(27-18)13-8-7-9-14(10-13)22(23,24)25/h7-12H,1-6H3
InChIKeyYMRUMRKVWMRJHX-UHFFFAOYSA-N
MW375.43 g/mol
LogP7.11
Rot. Bonds1

About 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole

5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole (PubChem CID 16727566) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole
PubChem CID16727566
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H24F3NO/c1-20(2,3)15-11-16(21(4,5)6)18-17(12-15)26-19(27-18)13-8-7-9-14(10-13)22(23,24)25/h7-12H,1-6H3
InChIKeyYMRUMRKVWMRJHX-UHFFFAOYSA-N
XLogP7.11
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole (CID 16727566) is 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
The InChIKey is YMRUMRKVWMRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO/c1-20(2,3)15-11-16(21(4,5)6)18-17(12-15)26-19(27-18)13-8-7-9-14(10-13)22(23,24)25/h7-12H,1-6H3.
What are the key properties of 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole?
5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole has a molecular weight of 375.43 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 16727566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).