3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine

C132H116F20N8O8 — CID 159102224

About 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine

3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 159102224) has the molecular formula C132H116F20N8O8 and a molecular weight of 2322.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 159102224
• Molecular Formula: C132H116F20N8O8
• Molecular Weight: 2322.39 g/mol
• Exact Mass: 2320.86
• IUPAC Name: 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
• SMILES: CC(C)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2.CC(C)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2.CC(C)Cc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(C)(C)C)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.FC(F)(F)C(c1ccc2c(c1)CN(c1ccccc1)CO2)(c1ccc2c(c1)CN(c1ccccc1)CO2)C(F)(F)F
• InChI: InChI=1S/C39H40F6N2O2.C31H24F6N2O2.2C31H26F4N2O2/c1-25(2)18-26-6-12-32(13-7-26)46-21-27-19-30(10-16-34(27)48-23-46)37(38(40,41)42,39(43,44)45)31-11-17-35-28(20-31)22-47(24-49-35)33-14-8-29(9-15-33)36(3,4)5;32-30(33,34)29(31(35,36)37,23-11-13-27-21(15-23)17-38(19-40-27)25-7-3-1-4-8-25)24-12-14-28-22(16-24)18-39(20-41-28)26-9-5-2-6-10-26;2*1-31(2,21-3-9-29-19(11-21)15-36(17-38-29)27-7-5-23(32)13-25(27)34)22-4-10-30-20(12-22)16-37(18-39-30)28-8-6-24(33)14-26(28)35/h6-17,19-20,25H,18,21-24H2,1-5H3;1-16H,17-20H2;2*3-14H,15-18H2,1-2H3
• InChIKey: KDKWAHSNORKEPJ-UHFFFAOYSA-N
• XLogP: 32.68
• TPSA: 99.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.39
LogP ≤ 5	32.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine (CID 159102224) is 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine is CC(C)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2.CC(C)(c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2)c1ccc2c(c1)CN(c1ccc(F)cc1F)CO2.CC(C)Cc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(C)(C)C)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.FC(F)(F)C(c1ccc2c(c1)CN(c1ccccc1)CO2)(c1ccc2c(c1)CN(c1ccccc1)CO2)C(F)(F)F.

What is the InChIKey of 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine?

The InChIKey is KDKWAHSNORKEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6N2O2.C31H24F6N2O2.2C31H26F4N2O2/c1-25(2)18-26-6-12-32(13-7-26)46-21-27-19-30(10-16-34(27)48-23-46)37(38(40,41)42,39(43,44)45)31-11-17-35-28(20-31)22-47(24-49-35)33-14-8-29(9-15-33)36(3,4)5;32-30(33,34)29(31(35,36)37,23-11-13-27-21(15-23)17-38(19-40-27)25-7-3-1-4-8-25)24-12-14-28-22(16-24)18-39(20-41-28)26-9-5-2-6-10-26;2*1-31(2,21-3-9-29-19(11-21)15-36(17-38-29)27-7-5-23(32)13-25(27)34)22-4-10-30-20(12-22)16-37(18-39-30)28-8-6-24(33)14-26(28)35/h6-17,19-20,25H,18,21-24H2,1-5H3;1-16H,17-20H2;2*3-14H,15-18H2,1-2H3.

What are the key properties of 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine?

3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 2322.39 g/mol, XLogP of 32.68, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;bis(3-(2,4-difluorophenyl)-6-[2-[3-(2,4-difluorophenyl)-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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 159102224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).