2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile

C12H7FN4 — CID 168541927

IUPAC2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
SMILESCc1c(C#N)ccc(NC=C(C#N)C#N)c1F
InChIInChI=1S/C12H7FN4/c1-8-10(6-16)2-3-11(12(8)13)17-7-9(4-14)5-15/h2-3,7,17H,1H3
InChIKeyPQFZMBRVYXXQHY-UHFFFAOYSA-N
MW226.21 g/mol
LogP2.35
Rot. Bonds2

About 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile

2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile (PubChem CID 168541927) has the molecular formula C12H7FN4 and a molecular weight of 226.21 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
PubChem CID168541927
Molecular FormulaC12H7FN4
Molecular Weight226.21 g/mol
Exact Mass226.07
IUPAC Name2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
SMILESCc1c(C#N)ccc(NC=C(C#N)C#N)c1F
InChIInChI=1S/C12H7FN4/c1-8-10(6-16)2-3-11(12(8)13)17-7-9(4-14)5-15/h2-3,7,17H,1H3
InChIKeyPQFZMBRVYXXQHY-UHFFFAOYSA-N
XLogP2.35
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile 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-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[[2-(2,4-dichloro-3-methylphenyl)hydrazinyl]methylidene]propanedinitrile
CID 12953038
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
CID 168541634

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile (CID 168541927) is 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile is Cc1c(C#N)ccc(NC=C(C#N)C#N)c1F.
What is the InChIKey of 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile?
The InChIKey is PQFZMBRVYXXQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4/c1-8-10(6-16)2-3-11(12(8)13)17-7-9(4-14)5-15/h2-3,7,17H,1H3.
What are the key properties of 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile?
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile has a molecular weight of 226.21 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).