6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole

C28H12F8N6O3 — CID 157166473

IUPAC6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(C)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F
InChIInChI=1S/C28H12F8N6O3/c1-9-4-18-16(5-11(9)27(31,32)33)38-25(43-18)22-40-21(24-37-15-3-10(2)13(29)7-19(15)44-24)41-23(42-22)26-39-17-6-12(28(34,35)36)14(30)8-20(17)45-26/h3-8H,1-2H3
InChIKeyBPIHIDLJCZFLNF-UHFFFAOYSA-N
MW632.43 g/mol
LogP8.23
Rot. Bonds3

About 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole

6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 157166473) has the molecular formula C28H12F8N6O3 and a molecular weight of 632.43 g/mol. Its IUPAC name is 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID157166473
Molecular FormulaC28H12F8N6O3
Molecular Weight632.43 g/mol
Exact Mass632.08
IUPAC Name6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(C)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F
InChIInChI=1S/C28H12F8N6O3/c1-9-4-18-16(5-11(9)27(31,32)33)38-25(43-18)22-40-21(24-37-15-3-10(2)13(29)7-19(15)44-24)41-23(42-22)26-39-17-6-12(28(34,35)36)14(30)8-20(17)45-26/h3-8H,1-2H3
InChIKeyBPIHIDLJCZFLNF-UHFFFAOYSA-N
XLogP8.23
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.43
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 157166473) is 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole is Cc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(C)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F.
What is the InChIKey of 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is BPIHIDLJCZFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F8N6O3/c1-9-4-18-16(5-11(9)27(31,32)33)38-25(43-18)22-40-21(24-37-15-3-10(2)13(29)7-19(15)44-24)41-23(42-22)26-39-17-6-12(28(34,35)36)14(30)8-20(17)45-26/h3-8H,1-2H3.
What are the key properties of 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole?
6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 632.43 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 157166473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).