2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

C16H12FN5O — CID 168610084

IUPAC2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C16H12FN5O/c17-14-7-12(21-15(10-20)11(8-18)9-19)3-4-13(14)16(23)22-5-1-2-6-22/h3-4,7,21H,1-2,5-6H2
InChIKeyQPJHUSYKIIGAJX-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.30
Rot. Bonds3

About 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610084) has the molecular formula C16H12FN5O and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610084
Molecular FormulaC16H12FN5O
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Name2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C16H12FN5O/c17-14-7-12(21-15(10-20)11(8-18)9-19)3-4-13(14)16(23)22-5-1-2-6-22/h3-4,7,21H,1-2,5-6H2
InChIKeyQPJHUSYKIIGAJX-UHFFFAOYSA-N
XLogP2.30
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]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-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607785
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979643
1-(2,4-difluorobenzoyl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 78803404
(2-fluoro-4-pyridin-4-ylphenyl)-pyrrolidin-1-ylmethanone
CID 143120198
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
N-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]acetamide
CID 139993358
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608748

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168610084) is 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(C(=O)N2CCCC2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QPJHUSYKIIGAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O/c17-14-7-12(21-15(10-20)11(8-18)9-19)3-4-13(14)16(23)22-5-1-2-6-22/h3-4,7,21H,1-2,5-6H2.
What are the key properties of 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 309.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).