(2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C25H17F10NO3 — CID 88896133

About (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 88896133) has the molecular formula C25H17F10NO3 and a molecular weight of 569.40 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• PubChem CID: 88896133
• Molecular Formula: C25H17F10NO3
• Molecular Weight: 569.40 g/mol
• Exact Mass: 569.10
• IUPAC Name: (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• SMILES: O[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C25H17F10NO3/c26-16-8-13(9-17(27)21(16)28)15-5-2-6-18-22(15)38-11-19(36(18)10-20(37)24(31,32)33)12-3-1-4-14(7-12)39-25(34,35)23(29)30/h1-9,19-20,23,37H,10-11H2/t19?,20-/m0/s1
• InChIKey: WGVKEMILFKDYRY-ANYOKISRSA-N
• XLogP: 6.87
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The IUPAC name of (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 88896133) is (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The canonical SMILES for (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is O[C@@H](CN1c2cccc(-c3cc(F)c(F)c(F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.

What is the InChIKey of (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The InChIKey is WGVKEMILFKDYRY-ANYOKISRSA-N. The full InChI is InChI=1S/C25H17F10NO3/c26-16-8-13(9-17(27)21(16)28)15-5-2-6-18-22(15)38-11-19(36(18)10-20(37)24(31,32)33)12-3-1-4-14(7-12)39-25(34,35)23(29)30/h1-9,19-20,23,37H,10-11H2/t19?,20-/m0/s1.

What are the key properties of (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

(2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 569.40 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 88896133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).