2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

C15H13F3N4 — CID 168543127

IUPAC2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N4/c16-15(17,18)13-7-12(21-10-11(8-19)9-20)3-4-14(13)22-5-1-2-6-22/h3-4,7,10,21H,1-2,5-6H2
InChIKeyLCTSQLGJGNLOMS-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.65
Rot. Bonds3

About 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168543127) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168543127
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N4/c16-15(17,18)13-7-12(21-10-11(8-19)9-20)3-4-14(13)22-5-1-2-6-22/h3-4,7,10,21H,1-2,5-6H2
InChIKeyLCTSQLGJGNLOMS-UHFFFAOYSA-N
XLogP3.65
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544109
2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
CID 168542047
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
CID 168544220
2-[(4-bromo-2-pyrrolidin-1-ylanilino)methylidene]propanedinitrile
CID 168545093
1-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperidine
CID 58412701
1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine
CID 91620600
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
CID 168543439
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756

Frequently Asked Questions

What is the IUPAC name of 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168543127) is 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(N2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is LCTSQLGJGNLOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c16-15(17,18)13-7-12(21-10-11(8-19)9-20)3-4-14(13)22-5-1-2-6-22/h3-4,7,10,21H,1-2,5-6H2.
What are the key properties of 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 306.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).