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

C26H19F10NO4 — CID 24767861

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

(2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 24767861) has the molecular formula C26H19F10NO4 and a molecular weight of 599.42 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• PubChem CID: 24767861
• Molecular Formula: C26H19F10NO4
• Molecular Weight: 599.42 g/mol
• Exact Mass: 599.12
• IUPAC Name: (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• SMILES: O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C26H19F10NO4/c27-23(28)25(32,33)40-16-6-2-5-15(11-16)20-13-39-22-18(14-4-1-7-17(10-14)41-26(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/t20-,21-/m0/s1
• InChIKey: MOOACFAVSYOZPW-SFTDATJTSA-N
• XLogP: 7.35
• TPSA: 51.16 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	599.42
LogP ≤ 5	7.35
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 (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 24767861) is (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.

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

The InChIKey is MOOACFAVSYOZPW-SFTDATJTSA-N. The full InChI is InChI=1S/C26H19F10NO4/c27-23(28)25(32,33)40-16-6-2-5-15(11-16)20-13-39-22-18(14-4-1-7-17(10-14)41-26(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/t20-,21-/m0/s1.

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

(2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 599.42 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 24767861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).