2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile

C10H5ClFN3 — CID 168511616

IUPAC2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(Cl)c1F
InChIInChI=1S/C10H5ClFN3/c11-8-2-1-3-9(10(8)12)15-6-7(4-13)5-14/h1-3,6,15H
InChIKeyVUIIXVJYXFPTOH-UHFFFAOYSA-N
MW221.62 g/mol
LogP2.82
Rot. Bonds2

About 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile

2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile (PubChem CID 168511616) has the molecular formula C10H5ClFN3 and a molecular weight of 221.62 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
PubChem CID168511616
Molecular FormulaC10H5ClFN3
Molecular Weight221.62 g/mol
Exact Mass221.02
IUPAC Name2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(Cl)c1F
InChIInChI=1S/C10H5ClFN3/c11-8-2-1-3-9(10(8)12)15-6-7(4-13)5-14/h1-3,6,15H
InChIKeyVUIIXVJYXFPTOH-UHFFFAOYSA-N
XLogP2.82
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
CID 168541927
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-[(2-ethenylanilino)methylidene]propanedinitrile
CID 168542247
3-chloro-2-fluoro-N-prop-2-enylaniline
CID 62139735
2-[[2-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543492
2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
CID 168544169

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile (CID 168511616) is 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile?
The InChIKey is VUIIXVJYXFPTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN3/c11-8-2-1-3-9(10(8)12)15-6-7(4-13)5-14/h1-3,6,15H.
What are the key properties of 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile?
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile has a molecular weight of 221.62 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168511616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).