2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C13H9F3N2O — CID 15753032

IUPAC2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2[nH]c(C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C13H9F3N2O/c1-19-10-4-2-8(3-5-10)12-9(7-17)6-11(18-12)13(14,15)16/h2-6,18H,1H3
InChIKeyWAKMNDPSJDYOIR-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.58
Rot. Bonds2

About 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 15753032) has the molecular formula C13H9F3N2O and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID15753032
Molecular FormulaC13H9F3N2O
Molecular Weight266.22 g/mol
Exact Mass266.07
IUPAC Name2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2[nH]c(C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C13H9F3N2O/c1-19-10-4-2-8(3-5-10)12-9(7-17)6-11(18-12)13(14,15)16/h2-6,18H,1H3
InChIKeyWAKMNDPSJDYOIR-UHFFFAOYSA-N
XLogP3.58
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 15753032) is 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is COc1ccc(-c2[nH]c(C(F)(F)F)cc2C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is WAKMNDPSJDYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O/c1-19-10-4-2-8(3-5-10)12-9(7-17)6-11(18-12)13(14,15)16/h2-6,18H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 266.22 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 15753032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).