2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile

C10H5ClFN3 — CID 168511631

IUPAC2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)ccc1Cl
InChIInChI=1S/C10H5ClFN3/c11-9-2-1-8(12)3-10(9)15-6-7(4-13)5-14/h1-3,6,15H
InChIKeyYDVRVBOBRKDFJA-UHFFFAOYSA-N
MW221.62 g/mol
LogP2.82
Rot. Bonds2

About 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile

2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile (PubChem CID 168511631) has the molecular formula C10H5ClFN3 and a molecular weight of 221.62 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
PubChem CID168511631
Molecular FormulaC10H5ClFN3
Molecular Weight221.62 g/mol
Exact Mass221.02
IUPAC Name2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)ccc1Cl
InChIInChI=1S/C10H5ClFN3/c11-9-2-1-8(12)3-10(9)15-6-7(4-13)5-14/h1-3,6,15H
InChIKeyYDVRVBOBRKDFJA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile (CID 168511631) is 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(F)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile?
The InChIKey is YDVRVBOBRKDFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN3/c11-9-2-1-8(12)3-10(9)15-6-7(4-13)5-14/h1-3,6,15H.
What are the key properties of 2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile?
2-[(2-chloro-5-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-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168511631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).