3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

C25H17F8NO5 — CID 24767841

IUPAC3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F
InChIInChI=1S/C25H17F8NO5/c26-23(27,28)21(35)11-34-17-6-2-5-16(13-3-1-4-15(9-13)37-24(29,30)31)22(17)36-12-18(34)14-7-8-19-20(10-14)39-25(32,33)38-19/h1-10,18,21,35H,11-12H2
InChIKeyJGCBAFOVBJKFAV-UHFFFAOYSA-N
MW563.40 g/mol
LogP6.44
Rot. Bonds5

About 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 24767841) has the molecular formula C25H17F8NO5 and a molecular weight of 563.40 g/mol. Its IUPAC name is 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID24767841
Molecular FormulaC25H17F8NO5
Molecular Weight563.40 g/mol
Exact Mass563.10
IUPAC Name3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F
InChIInChI=1S/C25H17F8NO5/c26-23(27,28)21(35)11-34-17-6-2-5-16(13-3-1-4-15(9-13)37-24(29,30)31)22(17)36-12-18(34)14-7-8-19-20(10-14)39-25(32,33)38-19/h1-10,18,21,35H,11-12H2
InChIKeyJGCBAFOVBJKFAV-UHFFFAOYSA-N
XLogP6.44
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.40
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (CID 24767841) is 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1ccc2c(c1)OC(F)(F)O2)C(F)(F)F.
What is the InChIKey of 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JGCBAFOVBJKFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F8NO5/c26-23(27,28)21(35)11-34-17-6-2-5-16(13-3-1-4-15(9-13)37-24(29,30)31)22(17)36-12-18(34)14-7-8-19-20(10-14)39-25(32,33)38-19/h1-10,18,21,35H,11-12H2.
What are the key properties of 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 563.40 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24767841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).