6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane

C22H18F2N2O2 — CID 178060420

IUPAC6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane
SMILESCC.Cc1cc(F)c(-c2cccc3c2OC(c2ccc(C#N)cn2)O3)cc1F
InChIInChI=1S/C20H12F2N2O2.C2H6/c1-11-7-16(22)14(8-15(11)21)13-3-2-4-18-19(13)26-20(25-18)17-6-5-12(9-23)10-24-17;1-2/h2-8,10,20H,1H3;1-2H3
InChIKeyTUIKHHOOORYCBI-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.70
Rot. Bonds2

About 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane

6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane (PubChem CID 178060420) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane.

Molecular Properties

Compound Name6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane
PubChem CID178060420
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane
SMILESCC.Cc1cc(F)c(-c2cccc3c2OC(c2ccc(C#N)cn2)O3)cc1F
InChIInChI=1S/C20H12F2N2O2.C2H6/c1-11-7-16(22)14(8-15(11)21)13-3-2-4-18-19(13)26-20(25-18)17-6-5-12(9-23)10-24-17;1-2/h2-8,10,20H,1H3;1-2H3
InChIKeyTUIKHHOOORYCBI-UHFFFAOYSA-N
XLogP5.70
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane?
The IUPAC name of 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane (CID 178060420) is 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane.
What is the SMILES notation for 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane?
The canonical SMILES for 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane is CC.Cc1cc(F)c(-c2cccc3c2OC(c2ccc(C#N)cn2)O3)cc1F.
What is the InChIKey of 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane?
The InChIKey is TUIKHHOOORYCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O2.C2H6/c1-11-7-16(22)14(8-15(11)21)13-3-2-4-18-19(13)26-20(25-18)17-6-5-12(9-23)10-24-17;1-2/h2-8,10,20H,1H3;1-2H3.
What are the key properties of 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane?
6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane has a molecular weight of 380.39 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-difluoro-4-methylphenyl)-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile;ethane is sourced from PubChem (CID 178060420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).