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

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Related Compounds

2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 1488766
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 131743309
5-amino-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309905
6-(5-methylthiophen-2-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 19656861
4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091903
4-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 175289378
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134630743
2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridin-4-yl]acetonitrile
CID 133092012

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).