2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile

C11H5F4N3O — CID 168545319

IUPAC2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C11H5F4N3O/c12-9-3-8(19-11(13,14)15)1-2-10(9)18-6-7(4-16)5-17/h1-3,6,18H
InChIKeyHVLLKFKLJXTMJV-UHFFFAOYSA-N
MW271.17 g/mol
LogP3.07
Rot. Bonds3

About 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile

2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168545319) has the molecular formula C11H5F4N3O and a molecular weight of 271.17 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
PubChem CID168545319
Molecular FormulaC11H5F4N3O
Molecular Weight271.17 g/mol
Exact Mass271.04
IUPAC Name2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C11H5F4N3O/c12-9-3-8(19-11(13,14)15)1-2-10(9)18-6-7(4-16)5-17/h1-3,6,18H
InChIKeyHVLLKFKLJXTMJV-UHFFFAOYSA-N
XLogP3.07
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)anilino]methylidene]propanedinitrile
CID 168542734
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
1-[4-(2,2-dicyanoethenylamino)-3-fluorophenyl]-3-(4-fluorophenyl)urea
CID 168544827
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795
2-cyano-N-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
CID 168520551
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile (CID 168545319) is 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is HVLLKFKLJXTMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4N3O/c12-9-3-8(19-11(13,14)15)1-2-10(9)18-6-7(4-16)5-17/h1-3,6,18H.
What are the key properties of 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 271.17 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).