4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile

C12H11F3N2 — CID 65484358

IUPAC4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile
SMILESC=CCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2/c1-2-3-6-17-10-5-4-9(8-16)11(7-10)12(13,14)15/h2,4-5,7,17H,1,3,6H2
InChIKeyYRAXUXSISGATKW-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.57
Rot. Bonds4

About 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile

4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 65484358) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID65484358
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile
SMILESC=CCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2/c1-2-3-6-17-10-5-4-9(8-16)11(7-10)12(13,14)15/h2,4-5,7,17H,1,3,6H2
InChIKeyYRAXUXSISGATKW-UHFFFAOYSA-N
XLogP3.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile (CID 65484358) is 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile is C=CCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is YRAXUXSISGATKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c1-2-3-6-17-10-5-4-9(8-16)11(7-10)12(13,14)15/h2,4-5,7,17H,1,3,6H2.
What are the key properties of 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile?
4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 240.23 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65484358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).