4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane

C22H16F4N2O2 — CID 144928327

IUPAC4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane
SMILESCC.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C20H10F4N2O2.C2H6/c21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;1-2/h1-9,11H;1-2H3
InChIKeyISPUKKGRBARROK-UHFFFAOYSA-N
MW416.37 g/mol
LogP6.02
Rot. Bonds5

About 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane (PubChem CID 144928327) has the molecular formula C22H16F4N2O2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane.

Molecular Properties

Compound Name4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane
PubChem CID144928327
Molecular FormulaC22H16F4N2O2
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Name4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane
SMILESCC.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C20H10F4N2O2.C2H6/c21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;1-2/h1-9,11H;1-2H3
InChIKeyISPUKKGRBARROK-UHFFFAOYSA-N
XLogP6.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane with MolForge

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Related Compounds

3-Fluoro-5-(5-(2-pyridyl)-2-furyl)-benzonitrile
CID 21942492
2-fluoro-N-[4-(3-pyridinyloxy)phenyl]benzamide
CID 804607
[4-(2,2-Dicyanoethenyl)phenyl] pyridine-2-carboxylate
CID 2312290
1-Butyl-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
CID 25003298
Ethyl 4-[(6-methyl-3-pyridinyl)oxymethyl]benzoate
CID 44522609
1-(3-Methylbutyl)-4-[4-[(2-methyl-3-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
CID 70685766
2-(Dimethylamino)-8-(2-fluorophenyl)pyrano[2,3-c]pyridin-4-one
CID 134805452
1-[3-(4-Methoxyphenyl)-4-(pyridin-2-ylmethoxy)phenyl]ethanone
CID 145982265
1-[3-(4-Methylphenyl)-4-(pyridin-2-ylmethoxy)phenyl]ethanone
CID 145990305
2-oxo-5-phenyl-N-[2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pentanamide
CID 156022217
2-[4-(4-Fluorophenoxy)phenyl]pyridine-4-carboxamide
CID 9922636
(3-fluorophenyl)-[3-[(3-fluorophenyl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 68104887

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
The IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane (CID 144928327) is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane.
What is the SMILES notation for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
The canonical SMILES for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane is CC.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
The InChIKey is ISPUKKGRBARROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F4N2O2.C2H6/c21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;1-2/h1-9,11H;1-2H3.
What are the key properties of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane?
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane has a molecular weight of 416.37 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane is sourced from PubChem (CID 144928327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).