1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol

C26H19F10NO3S — CID 24767889

About 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol

1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol (PubChem CID 24767889) has the molecular formula C26H19F10NO3S and a molecular weight of 615.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol
• PubChem CID: 24767889
• Molecular Formula: C26H19F10NO3S
• Molecular Weight: 615.49 g/mol
• Exact Mass: 615.09
• IUPAC Name: 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol
• SMILES: OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2SCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H19F10NO3S/c27-23(28)25(32,33)39-16-6-2-5-15(11-16)20-13-41-22-18(14-4-1-7-17(10-14)40-26(34,35)36)8-3-9-19(22)37(20)12-21(38)24(29,30)31/h1-11,20-21,23,38H,12-13H2
• InChIKey: XWHHIJOFISUFOL-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.49
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol (CID 24767889) is 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol is OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2SCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol?

The InChIKey is XWHHIJOFISUFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F10NO3S/c27-23(28)25(32,33)39-16-6-2-5-15(11-16)20-13-41-22-18(14-4-1-7-17(10-14)40-26(34,35)36)8-3-9-19(22)37(20)12-21(38)24(29,30)31/h1-11,20-21,23,38H,12-13H2.

What are the key properties of 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol?

1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol has a molecular weight of 615.49 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol is sourced from PubChem (CID 24767889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).