4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile

C13H9F3N2 — CID 175289378

IUPAC4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(C(F)(F)F)cc1-c1c[nH]c(C#N)c1
InChIInChI=1S/C13H9F3N2/c1-8-2-3-10(13(14,15)16)5-12(8)9-4-11(6-17)18-7-9/h2-5,7,18H,1H3
InChIKeyBIIUYWUCMJRFPI-UHFFFAOYSA-N
MW250.22 g/mol
LogP3.88
Rot. Bonds1

About 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile

4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile (PubChem CID 175289378) has the molecular formula C13H9F3N2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile
PubChem CID175289378
Molecular FormulaC13H9F3N2
Molecular Weight250.22 g/mol
Exact Mass250.07
IUPAC Name4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(C(F)(F)F)cc1-c1c[nH]c(C#N)c1
InChIInChI=1S/C13H9F3N2/c1-8-2-3-10(13(14,15)16)5-12(8)9-4-11(6-17)18-7-9/h2-5,7,18H,1H3
InChIKeyBIIUYWUCMJRFPI-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

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Related Compounds

4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile
CID 117001400
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
2-fluoro-3-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 154468811
2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole
CID 163645607
4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile
CID 53254110
1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]ethanamine;hydrochloride
CID 168665304
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 162581553
4-pyridin-4-yl-1H-pyrrole-2-carbonitrile
CID 23390220
4-(3-fluorophenyl)-1H-pyrrole-2-carbonitrile
CID 117001390
1,2,3-trichloro-4-[2-methyl-5-(trifluoromethyl)phenyl]benzene
CID 134620909
4,5-dimethyl-2-[4-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pyridine
CID 170284626

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile (CID 175289378) is 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile is Cc1ccc(C(F)(F)F)cc1-c1c[nH]c(C#N)c1.
What is the InChIKey of 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is BIIUYWUCMJRFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2/c1-8-2-3-10(13(14,15)16)5-12(8)9-4-11(6-17)18-7-9/h2-5,7,18H,1H3.
What are the key properties of 4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile?
4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-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-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 175289378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).