6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C21H12F7NO3S — CID 166991320

About 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 166991320) has the molecular formula C21H12F7NO3S and a molecular weight of 491.38 g/mol. Its IUPAC name is 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 166991320
• Molecular Formula: C21H12F7NO3S
• Molecular Weight: 491.38 g/mol
• Exact Mass: 491.04
• IUPAC Name: 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3c(F)c(F)cc(F)c3F)cc21
• InChI: InChI=1S/C21H12F7NO3S/c22-14-10-15(23)20(25)18(19(14)24)11-4-5-17-16(8-11)29(6-7-32-17)33(30,31)13-3-1-2-12(9-13)21(26,27)28/h1-5,8-10H,6-7H2
• InChIKey: GWTWTSPLCCAJEJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 166991320) is 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3c(F)c(F)cc(F)c3F)cc21.

What is the InChIKey of 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is GWTWTSPLCCAJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7NO3S/c22-14-10-15(23)20(25)18(19(14)24)11-4-5-17-16(8-11)29(6-7-32-17)33(30,31)13-3-1-2-12(9-13)21(26,27)28/h1-5,8-10H,6-7H2.

What are the key properties of 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 491.38 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166991320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).