2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile

C10H5F2N3O — CID 168544639

IUPAC2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(F)cc(O)cc1F
InChIInChI=1S/C10H5F2N3O/c11-8-1-7(16)2-9(12)10(8)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeySDTWYLCPSCUDBZ-UHFFFAOYSA-N
MW221.17 g/mol
LogP2.01
Rot. Bonds2

About 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile

2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile (PubChem CID 168544639) has the molecular formula C10H5F2N3O and a molecular weight of 221.17 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
PubChem CID168544639
Molecular FormulaC10H5F2N3O
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(F)cc(O)cc1F
InChIInChI=1S/C10H5F2N3O/c11-8-1-7(16)2-9(12)10(8)15-5-6(3-13)4-14/h1-2,5,15-16H
InChIKeySDTWYLCPSCUDBZ-UHFFFAOYSA-N
XLogP2.01
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3,5,6-tetrafluoroanilino)methylidene]propanedinitrile
CID 26485483
2-[(4-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168542180
2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile
CID 168545327
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796
2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
CID 168542480
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
CID 168543829
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
CID 168543028

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile (CID 168544639) is 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1c(F)cc(O)cc1F.
What is the InChIKey of 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile?
The InChIKey is SDTWYLCPSCUDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N3O/c11-8-1-7(16)2-9(12)10(8)15-5-6(3-13)4-14/h1-2,5,15-16H.
What are the key properties of 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile?
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile has a molecular weight of 221.17 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168544639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).