N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

C12H9F3N2O — CID 11149469

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
InChIKeyHHWDZLSGDDXUSM-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.09
Rot. Bonds2

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 11149469) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
PubChem CID11149469
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
InChIKeyHHWDZLSGDDXUSM-UHFFFAOYSA-N
XLogP3.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide 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-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (CID 11149469) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is HHWDZLSGDDXUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 254.21 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 11149469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).