5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole

C25H16F6N2O2 — CID 23542221

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole
SMILESCc1cccc(-c2nc3cc(C(c4ccc5oc(C)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C25H16F6N2O2/c1-13-4-3-5-15(10-13)22-33-19-12-17(7-9-21(19)35-22)23(24(26,27)28,25(29,30)31)16-6-8-20-18(11-16)32-14(2)34-20/h3-12H,1-2H3
InChIKeyDIHALUIAIPGUMF-UHFFFAOYSA-N
MW490.40 g/mol
LogP7.66
Rot. Bonds3

About 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole

5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole (PubChem CID 23542221) has the molecular formula C25H16F6N2O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole
PubChem CID23542221
Molecular FormulaC25H16F6N2O2
Molecular Weight490.40 g/mol
Exact Mass490.11
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole
SMILESCc1cccc(-c2nc3cc(C(c4ccc5oc(C)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C25H16F6N2O2/c1-13-4-3-5-15(10-13)22-33-19-12-17(7-9-21(19)35-22)23(24(26,27)28,25(29,30)31)16-6-8-20-18(11-16)32-14(2)34-20/h3-12H,1-2H3
InChIKeyDIHALUIAIPGUMF-UHFFFAOYSA-N
XLogP7.66
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole (CID 23542221) is 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole is Cc1cccc(-c2nc3cc(C(c4ccc5oc(C)nc5c4)(C(F)(F)F)C(F)(F)F)ccc3o2)c1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole?
The InChIKey is DIHALUIAIPGUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N2O2/c1-13-4-3-5-15(10-13)22-33-19-12-17(7-9-21(19)35-22)23(24(26,27)28,25(29,30)31)16-6-8-20-18(11-16)32-14(2)34-20/h3-12H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole?
5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole has a molecular weight of 490.40 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-2-(3-methylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 23542221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).