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

C25H20F9NO4 — CID 143581538

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

trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 143581538) has the molecular formula C25H20F9NO4 and a molecular weight of 569.42 g/mol. Its IUPAC name is trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• PubChem CID: 143581538
• Molecular Formula: C25H20F9NO4
• Molecular Weight: 569.42 g/mol
• Exact Mass: 569.12
• IUPAC Name: trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
• SMILES: FC(F)(F)Oc1ccccc1.O[C@@H](CN1CCOc2c(-c3cccc(OC(F)(F)F)c3)cccc21)C(F)(F)F
• InChI: InChI=1S/C18H15F6NO3.C7H5F3O/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;8-7(9,10)11-6-4-2-1-3-5-6/h1-6,9,15,26H,7-8,10H2;1-5H/t15-;/m0./s1
• InChIKey: JMZZPMCGBAUMKP-RSAXXLAASA-N
• XLogP: 6.96
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 143581538) is trifluoromethoxybenzene;(2S)-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 trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?

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

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

The InChIKey is JMZZPMCGBAUMKP-RSAXXLAASA-N. The full InChI is InChI=1S/C18H15F6NO3.C7H5F3O/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;8-7(9,10)11-6-4-2-1-3-5-6/h1-6,9,15,26H,7-8,10H2;1-5H/t15-;/m0./s1.

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

trifluoromethoxybenzene;(2S)-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 569.42 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trifluoromethoxybenzene;(2S)-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 143581538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).