2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C26H21FN4O — CID 176627535

IUPAC2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1nc(-c2ccc(-c3nc4ccccc4o3)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C26H21FN4O/c1-26(2,3)25-30-22(29-23(31-25)18-7-6-8-19(27)15-18)16-11-13-17(14-12-16)24-28-20-9-4-5-10-21(20)32-24/h4-15H,1-3H3
InChIKeyDRHWXRDNCNEYNP-UHFFFAOYSA-N
MW424.48 g/mol
LogP6.45
Rot. Bonds3

About 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 176627535) has the molecular formula C26H21FN4O and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID176627535
Molecular FormulaC26H21FN4O
Molecular Weight424.48 g/mol
Exact Mass424.17
IUPAC Name2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1nc(-c2ccc(-c3nc4ccccc4o3)cc2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C26H21FN4O/c1-26(2,3)25-30-22(29-23(31-25)18-7-6-8-19(27)15-18)16-11-13-17(14-12-16)24-28-20-9-4-5-10-21(20)32-24/h4-15H,1-3H3
InChIKeyDRHWXRDNCNEYNP-UHFFFAOYSA-N
XLogP6.45
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 176627535) is 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is CC(C)(C)c1nc(-c2ccc(-c3nc4ccccc4o3)cc2)nc(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is DRHWXRDNCNEYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O/c1-26(2,3)25-30-22(29-23(31-25)18-7-6-8-19(27)15-18)16-11-13-17(14-12-16)24-28-20-9-4-5-10-21(20)32-24/h4-15H,1-3H3.
What are the key properties of 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 424.48 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-tert-butyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176627535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).