4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile

C13H9F3N2 — CID 53254110

IUPAC4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile
SMILESCc1c[nH]c(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H9F3N2/c1-8-7-18-12(11(8)6-17)9-3-2-4-10(5-9)13(14,15)16/h2-5,7,18H,1H3
InChIKeyNVMZYVKVQJFGGD-UHFFFAOYSA-N
MW250.22 g/mol
LogP3.88
Rot. Bonds1

About 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile

4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile (PubChem CID 53254110) has the molecular formula C13H9F3N2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile
PubChem CID53254110
Molecular FormulaC13H9F3N2
Molecular Weight250.22 g/mol
Exact Mass250.07
IUPAC Name4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile
SMILESCc1c[nH]c(-c2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H9F3N2/c1-8-7-18-12(11(8)6-17)9-3-2-4-10(5-9)13(14,15)16/h2-5,7,18H,1H3
InChIKeyNVMZYVKVQJFGGD-UHFFFAOYSA-N
XLogP3.88
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-methyl-2-[3-(trifluoromethyl)phenyl]-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 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile (CID 53254110) is 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile is Cc1c[nH]c(-c2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is NVMZYVKVQJFGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2/c1-8-7-18-12(11(8)6-17)9-3-2-4-10(5-9)13(14,15)16/h2-5,7,18H,1H3.
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile?
4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 250.22 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 53254110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).