5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile

C12H8ClFN2 — CID 116828156

IUPAC5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(-c2ccc(F)c(Cl)c2)cc1C#N
InChIInChI=1S/C12H8ClFN2/c1-7-9(6-15)5-12(16-7)8-2-3-11(14)10(13)4-8/h2-5,16H,1H3
InChIKeySOZLIBFBSMROFM-UHFFFAOYSA-N
MW234.66 g/mol
LogP3.65
Rot. Bonds1

About 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile

5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 116828156) has the molecular formula C12H8ClFN2 and a molecular weight of 234.66 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
PubChem CID116828156
Molecular FormulaC12H8ClFN2
Molecular Weight234.66 g/mol
Exact Mass234.04
IUPAC Name5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(-c2ccc(F)c(Cl)c2)cc1C#N
InChIInChI=1S/C12H8ClFN2/c1-7-9(6-15)5-12(16-7)8-2-3-11(14)10(13)4-8/h2-5,16H,1H3
InChIKeySOZLIBFBSMROFM-UHFFFAOYSA-N
XLogP3.65
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(4-ethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 59930384
5-(3-chloro-4-fluorophenyl)-2-methyl-1H-imidazole
CID 116883867
5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828179
5-(4-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile
CID 154709544
5-(3-chlorophenyl)-2-(4-methylphenyl)-1H-pyrrole-3-carbonitrile
CID 154709548
2-(3-chloro-4-fluorophenyl)-6-(methylamino)pyrimidine-4-carbonitrile
CID 116862794
3-chloro-5-(3-chloro-4-fluorophenyl)benzonitrile
CID 172993860
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732
2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
CID 172915375
2-methyl-5-(2,3,4-trimethylphenyl)-1H-pyrrole-3-carbonitrile
CID 116828196
4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43681452
1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39351516

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile (CID 116828156) is 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile is Cc1[nH]c(-c2ccc(F)c(Cl)c2)cc1C#N.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is SOZLIBFBSMROFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2/c1-7-9(6-15)5-12(16-7)8-2-3-11(14)10(13)4-8/h2-5,16H,1H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 234.66 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 116828156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).