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

C22H14ClF6NO3S — CID 166991231

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

6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 166991231) has the molecular formula C22H14ClF6NO3S and a molecular weight of 521.87 g/mol. Its IUPAC name is 6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 166991231
• Molecular Formula: C22H14ClF6NO3S
• Molecular Weight: 521.87 g/mol
• Exact Mass: 521.03
• IUPAC Name: 6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3Cl)cc21
• InChI: InChI=1S/C22H14ClF6NO3S/c23-20-16(5-2-6-17(20)22(27,28)29)13-7-8-19-18(11-13)30(9-10-33-19)34(31,32)15-4-1-3-14(12-15)21(24,25)26/h1-8,11-12H,9-10H2
• InChIKey: KTPLQHFENQJTNO-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.87
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 166991231) is 6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3Cl)cc21.

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

The InChIKey is KTPLQHFENQJTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF6NO3S/c23-20-16(5-2-6-17(20)22(27,28)29)13-7-8-19-18(11-13)30(9-10-33-19)34(31,32)15-4-1-3-14(12-15)21(24,25)26/h1-8,11-12H,9-10H2.

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

6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 521.87 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166991231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).