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

C22H17F6NO4 — CID 24767888

IUPAC1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccoc1)C(F)(F)F
InChIInChI=1S/C22H17F6NO4/c23-21(24,25)19(30)10-29-17-6-2-5-16(13-3-1-4-15(9-13)33-22(26,27)28)20(17)32-12-18(29)14-7-8-31-11-14/h1-9,11,18-19,30H,10,12H2
InChIKeyDAEVVEVVSZTGSB-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.71
Rot. Bonds5

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

1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 24767888) has the molecular formula C22H17F6NO4 and a molecular weight of 473.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID24767888
Molecular FormulaC22H17F6NO4
Molecular Weight473.37 g/mol
Exact Mass473.11
IUPAC Name1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccoc1)C(F)(F)F
InChIInChI=1S/C22H17F6NO4/c23-21(24,25)19(30)10-29-17-6-2-5-16(13-3-1-4-15(9-13)33-22(26,27)28)20(17)32-12-18(29)14-7-8-31-11-14/h1-9,11,18-19,30H,10,12H2
InChIKeyDAEVVEVVSZTGSB-UHFFFAOYSA-N
XLogP5.71
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 24767888) is 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccoc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is DAEVVEVVSZTGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO4/c23-21(24,25)19(30)10-29-17-6-2-5-16(13-3-1-4-15(9-13)33-22(26,27)28)20(17)32-12-18(29)14-7-8-31-11-14/h1-9,11,18-19,30H,10,12H2.
What are the key properties of 1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
1,1,1-trifluoro-3-[3-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 473.37 g/mol, XLogP of 5.71, 5 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-(furan-3-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 24767888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).