2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile

C13H9Cl2FN2 — CID 19890306

IUPAC2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile
SMILESCn1c(CF)cc(C#N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2/c1-18-10(6-16)4-9(7-17)13(18)8-2-3-11(14)12(15)5-8/h2-5H,6H2,1H3
InChIKeyXGVOVKVERYZLID-UHFFFAOYSA-N
MW283.13 g/mol
LogP4.34
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile

2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile (PubChem CID 19890306) has the molecular formula C13H9Cl2FN2 and a molecular weight of 283.13 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile
PubChem CID19890306
Molecular FormulaC13H9Cl2FN2
Molecular Weight283.13 g/mol
Exact Mass282.01
IUPAC Name2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile
SMILESCn1c(CF)cc(C#N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FN2/c1-18-10(6-16)4-9(7-17)13(18)8-2-3-11(14)12(15)5-8/h2-5H,6H2,1H3
InChIKeyXGVOVKVERYZLID-UHFFFAOYSA-N
XLogP4.34
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile (CID 19890306) is 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile is Cn1c(CF)cc(C#N)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile?
The InChIKey is XGVOVKVERYZLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2/c1-18-10(6-16)4-9(7-17)13(18)8-2-3-11(14)12(15)5-8/h2-5H,6H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile?
2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile has a molecular weight of 283.13 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-(fluoromethyl)-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 19890306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).