2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile

C13H8ClF3N2 — CID 11822189

IUPAC2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCn1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClF3N2/c1-19-11(13(15,16)17)6-9(7-18)12(19)8-2-4-10(14)5-3-8/h2-6H,1H3
InChIKeyYKMLXIXXQRSJAQ-UHFFFAOYSA-N
MW284.67 g/mol
LogP4.24
Rot. Bonds1

About 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile

2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 11822189) has the molecular formula C13H8ClF3N2 and a molecular weight of 284.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID11822189
Molecular FormulaC13H8ClF3N2
Molecular Weight284.67 g/mol
Exact Mass284.03
IUPAC Name2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCn1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClF3N2/c1-19-11(13(15,16)17)6-9(7-18)12(19)8-2-4-10(14)5-3-8/h2-6H,1H3
InChIKeyYKMLXIXXQRSJAQ-UHFFFAOYSA-N
XLogP4.24
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 11822189) is 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile is Cn1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is YKMLXIXXQRSJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2/c1-19-11(13(15,16)17)6-9(7-18)12(19)8-2-4-10(14)5-3-8/h2-6H,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 284.67 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 11822189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).