2,6-ditert-butyl-4-fluoro-1,3-benzoxazole

C15H20FNO — CID 134411036

IUPAC2,6-ditert-butyl-4-fluoro-1,3-benzoxazole
SMILESCC(C)(C)c1cc(F)c2nc(C(C)(C)C)oc2c1
InChIInChI=1S/C15H20FNO/c1-14(2,3)9-7-10(16)12-11(8-9)18-13(17-12)15(4,5)6/h7-8H,1-6H3
InChIKeyVRYQTXGQRCFUGH-UHFFFAOYSA-N
MW249.33 g/mol
LogP4.56
Rot. Bonds

About 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole

2,6-ditert-butyl-4-fluoro-1,3-benzoxazole (PubChem CID 134411036) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2,6-ditert-butyl-4-fluoro-1,3-benzoxazole
PubChem CID134411036
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name2,6-ditert-butyl-4-fluoro-1,3-benzoxazole
SMILESCC(C)(C)c1cc(F)c2nc(C(C)(C)C)oc2c1
InChIInChI=1S/C15H20FNO/c1-14(2,3)9-7-10(16)12-11(8-9)18-13(17-12)15(4,5)6/h7-8H,1-6H3
InChIKeyVRYQTXGQRCFUGH-UHFFFAOYSA-N
XLogP4.56
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole?
The IUPAC name of 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole (CID 134411036) is 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole.
What is the SMILES notation for 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole?
The canonical SMILES for 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole is CC(C)(C)c1cc(F)c2nc(C(C)(C)C)oc2c1.
What is the InChIKey of 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole?
The InChIKey is VRYQTXGQRCFUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-14(2,3)9-7-10(16)12-11(8-9)18-13(17-12)15(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole?
2,6-ditert-butyl-4-fluoro-1,3-benzoxazole has a molecular weight of 249.33 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-fluoro-1,3-benzoxazole is sourced from PubChem (CID 134411036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).