2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile

C12H4FN5 — CID 168610628

IUPAC2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H4FN5/c13-11-2-1-10(3-8(11)4-14)18-12(7-17)9(5-15)6-16/h1-3,18H
InChIKeyJPYUHNCKNLHNDA-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.93
Rot. Bonds2

About 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile

2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610628) has the molecular formula C12H4FN5 and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610628
Molecular FormulaC12H4FN5
Molecular Weight237.20 g/mol
Exact Mass237.05
IUPAC Name2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H4FN5/c13-11-2-1-10(3-8(11)4-14)18-12(7-17)9(5-15)6-16/h1-3,18H
InChIKeyJPYUHNCKNLHNDA-UHFFFAOYSA-N
XLogP1.93
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
CID 115609909
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
N-(3-cyano-4-fluorophenyl)but-2-enamide
CID 78925603
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
2-chloro-N-(3-cyano-4-fluorophenyl)prop-2-enamide
CID 130856187
2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
CID 62855843
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile (CID 168610628) is 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is JPYUHNCKNLHNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4FN5/c13-11-2-1-10(3-8(11)4-14)18-12(7-17)9(5-15)6-16/h1-3,18H.
What are the key properties of 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 237.20 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).