1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

C21H15F4NO3 — CID 7613422

IUPAC1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2
InChIInChI=1S/C21H15F4NO3/c22-17-8-14(10-26-11-16(21(23,24)25)6-7-18(26)27)19-15(9-17)12-28-20(29-19)13-4-2-1-3-5-13/h1-9,11,20H,10,12H2/t20-/m1/s1
InChIKeyQEBODEVBJHQQQN-HXUWFJFHSA-N
MW405.35 g/mol
LogP4.66
Rot. Bonds3

About 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 7613422) has the molecular formula C21H15F4NO3 and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID7613422
Molecular FormulaC21H15F4NO3
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2
InChIInChI=1S/C21H15F4NO3/c22-17-8-14(10-26-11-16(21(23,24)25)6-7-18(26)27)19-15(9-17)12-28-20(29-19)13-4-2-1-3-5-13/h1-9,11,20H,10,12H2/t20-/m1/s1
InChIKeyQEBODEVBJHQQQN-HXUWFJFHSA-N
XLogP4.66
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 7613422) is 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is O=c1ccc(C(F)(F)F)cn1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2.
What is the InChIKey of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is QEBODEVBJHQQQN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H15F4NO3/c22-17-8-14(10-26-11-16(21(23,24)25)6-7-18(26)27)19-15(9-17)12-28-20(29-19)13-4-2-1-3-5-13/h1-9,11,20H,10,12H2/t20-/m1/s1.
What are the key properties of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 405.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 7613422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).