2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile

C12H5F3N4O2S — CID 168610201

IUPAC2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H5F3N4O2S/c13-8-1-2-9(11(3-8)22(20,21)12(14)15)19-10(6-18)7(4-16)5-17/h1-3,12,19H
InChIKeyDPEWDUKVFFVJJJ-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.06
Rot. Bonds4

About 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile

2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610201) has the molecular formula C12H5F3N4O2S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610201
Molecular FormulaC12H5F3N4O2S
Molecular Weight326.26 g/mol
Exact Mass326.01
IUPAC Name2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H5F3N4O2S/c13-8-1-2-9(11(3-8)22(20,21)12(14)15)19-10(6-18)7(4-16)5-17/h1-3,12,19H
InChIKeyDPEWDUKVFFVJJJ-UHFFFAOYSA-N
XLogP2.06
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile (CID 168610201) is 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(F)cc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is DPEWDUKVFFVJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N4O2S/c13-8-1-2-9(11(3-8)22(20,21)12(14)15)19-10(6-18)7(4-16)5-17/h1-3,12,19H.
What are the key properties of 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 326.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).