5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole

C17H15F2NO — CID 46089030

IUPAC5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(F)cc3F)nc2c1
InChIInChI=1S/C17H15F2NO/c1-17(2,3)10-4-7-15-14(8-10)20-16(21-15)12-6-5-11(18)9-13(12)19/h4-9H,1-3H3
InChIKeyGXMQJHHGKDIQMR-UHFFFAOYSA-N
MW287.31 g/mol
LogP5.07
Rot. Bonds1

About 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole

5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole (PubChem CID 46089030) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
PubChem CID46089030
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(F)cc3F)nc2c1
InChIInChI=1S/C17H15F2NO/c1-17(2,3)10-4-7-15-14(8-10)20-16(21-15)12-6-5-11(18)9-13(12)19/h4-9H,1-3H3
InChIKeyGXMQJHHGKDIQMR-UHFFFAOYSA-N
XLogP5.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole (CID 46089030) is 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3ccc(F)cc3F)nc2c1.
What is the InChIKey of 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole?
The InChIKey is GXMQJHHGKDIQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c1-17(2,3)10-4-7-15-14(8-10)20-16(21-15)12-6-5-11(18)9-13(12)19/h4-9H,1-3H3.
What are the key properties of 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole?
5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole has a molecular weight of 287.31 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole is sourced from PubChem (CID 46089030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).