6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine

C90H60F30N6O6 — CID 158335373

About 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine

6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 158335373) has the molecular formula C90H60F30N6O6 and a molecular weight of 1891.45 g/mol. Its IUPAC name is 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 158335373
• Molecular Formula: C90H60F30N6O6
• Molecular Weight: 1891.45 g/mol
• Exact Mass: 1890.41
• IUPAC Name: 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine
• SMILES: CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)c(F)c1)CO2.Fc1cc(F)c(N2COc3cc(F)c(F)c(F)c3C2)c(F)c1.Fc1cc2c(c(F)c1F)CN(c1cccc(C(F)(F)F)c1)CO2.Fc1cc2c(c(F)c1F)CN(c1cccc(C(F)(F)F)c1)CO2.Fc1ccc(N2COc3cc(F)c(F)c(F)c3C2)c(F)c1.Fc1ccc(N2COc3cc(F)c(F)c(F)c3C2)cc1F
• InChI: InChI=1S/C18H19F2NO.2C15H9F6NO.C14H7F6NO.2C14H8F5NO/c1-18(2,3)13-4-7-17-12(8-13)10-21(11-22-17)14-5-6-15(19)16(20)9-14;2*16-11-5-12-10(13(17)14(11)18)6-22(7-23-12)9-3-1-2-8(4-9)15(19,20)21;15-6-1-9(17)14(10(18)2-6)21-4-7-11(22-5-21)3-8(16)13(20)12(7)19;15-7-1-2-11(9(16)3-7)20-5-8-12(21-6-20)4-10(17)14(19)13(8)18;15-9-2-1-7(3-10(9)16)20-5-8-12(21-6-20)4-11(17)14(19)13(8)18/h4-9H,10-11H2,1-3H3;2*1-5H,6-7H2;1-3H,4-5H2;2*1-4H,5-6H2
• InChIKey: GQMZZDCTMBHSTN-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 74.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.45
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine (CID 158335373) is 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)c(F)c1)CO2.Fc1cc(F)c(N2COc3cc(F)c(F)c(F)c3C2)c(F)c1.Fc1cc2c(c(F)c1F)CN(c1cccc(C(F)(F)F)c1)CO2.Fc1cc2c(c(F)c1F)CN(c1cccc(C(F)(F)F)c1)CO2.Fc1ccc(N2COc3cc(F)c(F)c(F)c3C2)c(F)c1.Fc1ccc(N2COc3cc(F)c(F)c(F)c3C2)cc1F.

What is the InChIKey of 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine?

The InChIKey is GQMZZDCTMBHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO.2C15H9F6NO.C14H7F6NO.2C14H8F5NO/c1-18(2,3)13-4-7-17-12(8-13)10-21(11-22-17)14-5-6-15(19)16(20)9-14;2*16-11-5-12-10(13(17)14(11)18)6-22(7-23-12)9-3-1-2-8(4-9)15(19,20)21;15-6-1-9(17)14(10(18)2-6)21-4-7-11(22-5-21)3-8(16)13(20)12(7)19;15-7-1-2-11(9(16)3-7)20-5-8-12(21-6-20)4-10(17)14(19)13(8)18;15-9-2-1-7(3-10(9)16)20-5-8-12(21-6-20)4-11(17)14(19)13(8)18/h4-9H,10-11H2,1-3H3;2*1-5H,6-7H2;1-3H,4-5H2;2*1-4H,5-6H2.

What are the key properties of 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine?

6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1891.45 g/mol, XLogP of 24.93, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-3-(3,4-difluorophenyl)-2,4-dihydro-1,3-benzoxazine;3-(2,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;3-(3,4-difluorophenyl)-5,6,7-trifluoro-2,4-dihydro-1,3-benzoxazine;bis(5,6,7-trifluoro-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine);5,6,7-trifluoro-3-(2,4,6-trifluorophenyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 158335373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).