N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide

C13H11F3N2O2 — CID 56931393

IUPACN-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(/C=C/C#N)cc(C)c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-6-9(4-3-5-17)7-10(20-2)11(8)18-12(19)13(14,15)16/h3-4,6-7H,1-2H3,(H,18,19)/b4-3+
InChIKeySQPVTUPCNKHPSM-ONEGZZNKSA-N
MW284.24 g/mol
LogP3.04
Rot. Bonds3

About N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide

N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 56931393) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide
PubChem CID56931393
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC NameN-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(/C=C/C#N)cc(C)c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-8-6-9(4-3-5-17)7-10(20-2)11(8)18-12(19)13(14,15)16/h3-4,6-7H,1-2H3,(H,18,19)/b4-3+
InChIKeySQPVTUPCNKHPSM-ONEGZZNKSA-N
XLogP3.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide 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 N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide (CID 56931393) is N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide is COc1cc(/C=C/C#N)cc(C)c1NC(=O)C(F)(F)F.
What is the InChIKey of N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is SQPVTUPCNKHPSM-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-6-9(4-3-5-17)7-10(20-2)11(8)18-12(19)13(14,15)16/h3-4,6-7H,1-2H3,(H,18,19)/b4-3+.
What are the key properties of N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide?
N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 284.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-cyanoethenyl]-2-methoxy-6-methylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 56931393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).