2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

C11H5F4N3 — CID 168541308

IUPAC2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H5F4N3/c12-10-8(11(13,14)15)2-1-3-9(10)18-6-7(4-16)5-17/h1-3,6,18H
InChIKeyJPCDOHLYPCZWHM-UHFFFAOYSA-N
MW255.17 g/mol
LogP3.19
Rot. Bonds2

About 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168541308) has the molecular formula C11H5F4N3 and a molecular weight of 255.17 g/mol. Its IUPAC name is 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168541308
Molecular FormulaC11H5F4N3
Molecular Weight255.17 g/mol
Exact Mass255.04
IUPAC Name2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H5F4N3/c12-10-8(11(13,14)15)2-1-3-9(10)18-6-7(4-16)5-17/h1-3,6,18H
InChIKeyJPCDOHLYPCZWHM-UHFFFAOYSA-N
XLogP3.19
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 53.19
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-(hydroxymethyl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543492
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
[2-fluoro-3-(trifluoromethyl)anilino]methanol
CID 143384342
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544118
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
CID 168541927
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168541308) is 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is JPCDOHLYPCZWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4N3/c12-10-8(11(13,14)15)2-1-3-9(10)18-6-7(4-16)5-17/h1-3,6,18H.
What are the key properties of 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 255.17 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).