2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide

C13H12F3N3O — CID 75508610

IUPAC2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H12F3N3O/c1-2-5-18-12(20)8-19-10-3-4-11(13(14,15)16)9(6-10)7-17/h2-4,6,19H,1,5,8H2,(H,18,20)
InChIKeyQTDFGMHATVLOCC-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.29
Rot. Bonds5

About 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide

2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide (PubChem CID 75508610) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide
PubChem CID75508610
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H12F3N3O/c1-2-5-18-12(20)8-19-10-3-4-11(13(14,15)16)9(6-10)7-17/h2-4,6,19H,1,5,8H2,(H,18,20)
InChIKeyQTDFGMHATVLOCC-UHFFFAOYSA-N
XLogP2.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-cyano-4-(trifluoromethyl)phenyl]-4-(prop-2-enoylamino)benzamide
CID 166405504
3-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzamide
CID 54842423
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
N-(2-cyanoethyl)-2-(3,4-dicyanoanilino)acetamide
CID 107789307
2-(3-acetamidoanilino)-N-prop-2-enylacetamide
CID 54831608
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153690
2-[4-bromo-3-(trifluoromethyl)anilino]-N-(4-cyanophenyl)acetamide
CID 9104278

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide?
The IUPAC name of 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide (CID 75508610) is 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide is C=CCNC(=O)CNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide?
The InChIKey is QTDFGMHATVLOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-2-5-18-12(20)8-19-10-3-4-11(13(14,15)16)9(6-10)7-17/h2-4,6,19H,1,5,8H2,(H,18,20).
What are the key properties of 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide?
2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide has a molecular weight of 283.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(trifluoromethyl)anilino]-N-prop-2-enylacetamide is sourced from PubChem (CID 75508610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).