1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C26H21F10NO4 — CID 143581615

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

1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 143581615) has the molecular formula C26H21F10NO4 and a molecular weight of 601.44 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• PubChem CID: 143581615
• Molecular Formula: C26H21F10NO4
• Molecular Weight: 601.44 g/mol
• Exact Mass: 601.13
• IUPAC Name: 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• SMILES: FC(F)C(F)(F)Oc1ccccc1.OC(CN1CCOc2c(-c3cccc(OC(F)(F)F)c3)cccc21)C(F)(F)F
• InChI: InChI=1S/C18H15F6NO3.C8H6F4O/c19-17(20,21)15(26)10-25-7-8-27-16-13(5-2-6-14(16)25)11-3-1-4-12(9-11)28-18(22,23)24;9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-6,9,15,26H,7-8,10H2;1-5,7H
• InChIKey: RPYHXRLWMWWPHM-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.44
LogP ≤ 5	7.30
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 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

The IUPAC name of 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 143581615) is 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

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

The canonical SMILES for 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is FC(F)C(F)(F)Oc1ccccc1.OC(CN1CCOc2c(-c3cccc(OC(F)(F)F)c3)cccc21)C(F)(F)F.

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

The InChIKey is RPYHXRLWMWWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO3.C8H6F4O/c19-17(20,21)15(26)10-25-7-8-27-16-13(5-2-6-14(16)25)11-3-1-4-12(9-11)28-18(22,23)24;9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-6,9,15,26H,7-8,10H2;1-5,7H.

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

1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 601.44 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 143581615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).