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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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

C97H85F16N7O6 — CID 159027376

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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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 159027376) has the molecular formula C97H85F16N7O6 and a molecular weight of 1748.76 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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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: 159027376
• Molecular Formula: C97H85F16N7O6
• Molecular Weight: 1748.76 g/mol
• Exact Mass: 1747.63
• 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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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)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.Fc1ccc(N2COc3cc(F)c(F)cc3C2)cc1.Fc1ccc2c(c1)CN(c1ccccn1)CO2
• InChI: InChI=1S/C39H40F6N2O2.C31H24F6N2O2.C14H10F3NO.C13H11FN2O/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;15-10-1-3-11(4-2-10)18-7-9-5-12(16)13(17)6-14(9)19-8-18;14-11-4-5-12-10(7-11)8-16(9-17-12)13-3-1-2-6-15-13/h6-17,19-20,25H,18,21-24H2,1-5H3;1-16H,17-20H2;1-6H,7-8H2;1-7H,8-9H2
• InChIKey: JULHSQJIEJQUEC-UHFFFAOYSA-N
• XLogP: 24.15
• TPSA: 87.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.76
LogP ≤ 5	24.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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 159027376) 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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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)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.Fc1ccc(N2COc3cc(F)c(F)cc3C2)cc1.Fc1ccc2c(c1)CN(c1ccccn1)CO2.

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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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 JULHSQJIEJQUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6N2O2.C31H24F6N2O2.C14H10F3NO.C13H11FN2O/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;15-10-1-3-11(4-2-10)18-7-9-5-12(16)13(17)6-14(9)19-8-18;14-11-4-5-12-10(7-11)8-16(9-17-12)13-3-1-2-6-15-13/h6-17,19-20,25H,18,21-24H2,1-5H3;1-16H,17-20H2;1-6H,7-8H2;1-7H,8-9H2.

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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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 1748.76 g/mol, XLogP of 24.15, 12 rotatable bonds, 0 hydrogen bond donors, and 13 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;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-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 159027376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).