3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile

C6H3F3N2O2S — CID 57186932

IUPAC3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O2S/c7-6(8,9)14(12,13)5-1-2-11-4(5)3-10/h1-2,11H
InChIKeyZSRWGYZKZGBSRP-UHFFFAOYSA-N
MW224.16 g/mol
LogP1.18
Rot. Bonds1

About 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile

3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile (PubChem CID 57186932) has the molecular formula C6H3F3N2O2S and a molecular weight of 224.16 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile
PubChem CID57186932
Molecular FormulaC6H3F3N2O2S
Molecular Weight224.16 g/mol
Exact Mass223.99
IUPAC Name3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O2S/c7-6(8,9)14(12,13)5-1-2-11-4(5)3-10/h1-2,11H
InChIKeyZSRWGYZKZGBSRP-UHFFFAOYSA-N
XLogP1.18
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile (CID 57186932) is 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile is N#Cc1[nH]ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is ZSRWGYZKZGBSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O2S/c7-6(8,9)14(12,13)5-1-2-11-4(5)3-10/h1-2,11H.
What are the key properties of 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile?
3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 224.16 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 57186932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).