5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile

C13H10F2N2 — CID 116828603

IUPAC5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)cc(-c2ccc(F)cc2F)n1C
InChIInChI=1S/C13H10F2N2/c1-8-9(7-16)5-13(17(8)2)11-4-3-10(14)6-12(11)15/h3-6H,1-2H3
InChIKeyHLAJBGLSLNYROP-UHFFFAOYSA-N
MW232.23 g/mol
LogP3.15
Rot. Bonds1

About 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile

5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile (PubChem CID 116828603) has the molecular formula C13H10F2N2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
PubChem CID116828603
Molecular FormulaC13H10F2N2
Molecular Weight232.23 g/mol
Exact Mass232.08
IUPAC Name5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)cc(-c2ccc(F)cc2F)n1C
InChIInChI=1S/C13H10F2N2/c1-8-9(7-16)5-13(17(8)2)11-4-3-10(14)6-12(11)15/h3-6H,1-2H3
InChIKeyHLAJBGLSLNYROP-UHFFFAOYSA-N
XLogP3.15
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,5-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828593
2-(2,4-difluorophenyl)-4-fluorobenzonitrile
CID 172989811
5-(5-tert-butyl-2-methylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828580
5-(2-methoxy-4,5-dimethylphenyl)-1,2-dimethylpyrrole-3-carbonitrile
CID 116828589
1,2-dimethyl-5-(5-methylfuran-2-yl)pyrrole-3-carbonitrile
CID 116828653
4-(2,4-difluorophenyl)-2-hydroxybenzonitrile
CID 53219935
5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile
CID 67074742
1-(2,4-difluorophenyl)-6-methyl-2-oxopyridine-3-carbonitrile
CID 58158462
5-amino-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonitrile
CID 22310003
[5-(2,5-difluorophenyl)-1,2-dimethylpyrrol-3-yl]methanol
CID 116828876
2-amino-4-(2,4-difluorophenyl)-5-methylfuran-3-carbonitrile
CID 82475748
2-amino-5-fluorobenzonitrile
CID 2737704

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile (CID 116828603) is 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)cc(-c2ccc(F)cc2F)n1C.
What is the InChIKey of 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile?
The InChIKey is HLAJBGLSLNYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2/c1-8-9(7-16)5-13(17(8)2)11-4-3-10(14)6-12(11)15/h3-6H,1-2H3.
What are the key properties of 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile?
5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile has a molecular weight of 232.23 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-1,2-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 116828603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).