1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile

C13H10ClFN2 — CID 39351516

IUPAC1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1cc(C#N)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2/c1-8-5-10(7-16)9(2)17(8)11-3-4-13(15)12(14)6-11/h3-6H,1-2H3
InChIKeyCHVHDMAVNFUCGG-UHFFFAOYSA-N
MW248.69 g/mol
LogP3.76
Rot. Bonds1

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

1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 39351516) has the molecular formula C13H10ClFN2 and a molecular weight of 248.69 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID39351516
Molecular FormulaC13H10ClFN2
Molecular Weight248.69 g/mol
Exact Mass248.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1cc(C#N)c(C)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2/c1-8-5-10(7-16)9(2)17(8)11-3-4-13(15)12(14)6-11/h3-6H,1-2H3
InChIKeyCHVHDMAVNFUCGG-UHFFFAOYSA-N
XLogP3.76
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 39351516) is 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1cc(C#N)c(C)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is CHVHDMAVNFUCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2/c1-8-5-10(7-16)9(2)17(8)11-3-4-13(15)12(14)6-11/h3-6H,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 248.69 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 39351516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).