6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C97H92F6N6O6 — CID 159286021

About 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 159286021) has the molecular formula C97H92F6N6O6 and a molecular weight of 1551.83 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 159286021
• Molecular Formula: C97H92F6N6O6
• Molecular Weight: 1551.83 g/mol
• Exact Mass: 1550.70
• IUPAC Name: 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
• SMILES: Cc1ccc(N2COc3ccc(C(C)(C)c4ccc5c(c4)CN(c4ccc(C)cc4)CO5)cc3C2)cc1.Cc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.Cc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(C)cc4)CO5)cc3C2)cc1
• InChI: InChI=1S/C33H28F6N2O2.C33H34N2O2.C31H30N2O2/c1-21-3-9-27(10-4-21)40-17-23-15-25(7-13-29(23)42-19-40)31(32(34,35)36,33(37,38)39)26-8-14-30-24(16-26)18-41(20-43-30)28-11-5-22(2)6-12-28;1-23-5-11-29(12-6-23)34-19-25-17-27(9-15-31(25)36-21-34)33(3,4)28-10-16-32-26(18-28)20-35(22-37-32)30-13-7-24(2)8-14-30;1-22-3-9-28(10-4-22)32-18-26-16-24(7-13-30(26)34-20-32)15-25-8-14-31-27(17-25)19-33(21-35-31)29-11-5-23(2)6-12-29/h3-16H,17-20H2,1-2H3;5-18H,19-22H2,1-4H3;3-14,16-17H,15,18-21H2,1-2H3
• InChIKey: KZNBOEDFZSKOST-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 74.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.83
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 159286021) is 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is Cc1ccc(N2COc3ccc(C(C)(C)c4ccc5c(c4)CN(c4ccc(C)cc4)CO5)cc3C2)cc1.Cc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.Cc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(C)cc4)CO5)cc3C2)cc1.

What is the InChIKey of 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is KZNBOEDFZSKOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6N2O2.C33H34N2O2.C31H30N2O2/c1-21-3-9-27(10-4-21)40-17-23-15-25(7-13-29(23)42-19-40)31(32(34,35)36,33(37,38)39)26-8-14-30-24(16-26)18-41(20-43-30)28-11-5-22(2)6-12-28;1-23-5-11-29(12-6-23)34-19-25-17-27(9-15-31(25)36-21-34)33(3,4)28-10-16-32-26(18-28)20-35(22-37-32)30-13-7-24(2)8-14-30;1-22-3-9-28(10-4-22)32-18-26-16-24(7-13-30(26)34-20-32)15-25-8-14-31-27(17-25)19-33(21-35-31)29-11-5-23(2)6-12-29/h3-16H,17-20H2,1-2H3;5-18H,19-22H2,1-4H3;3-14,16-17H,15,18-21H2,1-2H3.

What are the key properties of 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1551.83 g/mol, XLogP of 22.38, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,1,1,3,3,3-hexafluoro-2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazine;3-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 159286021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).