3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

C22H14F5NO4 — CID 59379216

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)Oc1cccc(-c2cccc3c2OCC(c2ccc4c(c2)OC(F)(F)O4)N3)c1
InChIInChI=1S/C22H14F5NO4/c23-21(24,25)30-14-4-1-3-12(9-14)15-5-2-6-16-20(15)29-11-17(28-16)13-7-8-18-19(10-13)32-22(26,27)31-18/h1-10,17,28H,11H2
InChIKeyLPNPKKGZFGDUMF-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.12
Rot. Bonds3

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 59379216) has the molecular formula C22H14F5NO4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID59379216
Molecular FormulaC22H14F5NO4
Molecular Weight451.35 g/mol
Exact Mass451.08
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)Oc1cccc(-c2cccc3c2OCC(c2ccc4c(c2)OC(F)(F)O4)N3)c1
InChIInChI=1S/C22H14F5NO4/c23-21(24,25)30-14-4-1-3-12(9-14)15-5-2-6-16-20(15)29-11-17(28-16)13-7-8-18-19(10-13)32-22(26,27)31-18/h1-10,17,28H,11H2
InChIKeyLPNPKKGZFGDUMF-UHFFFAOYSA-N
XLogP6.12
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 59379216) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is FC(F)(F)Oc1cccc(-c2cccc3c2OCC(c2ccc4c(c2)OC(F)(F)O4)N3)c1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is LPNPKKGZFGDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5NO4/c23-21(24,25)30-14-4-1-3-12(9-14)15-5-2-6-16-20(15)29-11-17(28-16)13-7-8-18-19(10-13)32-22(26,27)31-18/h1-10,17,28H,11H2.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 451.35 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 59379216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).