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

C12H9F3N2O — CID 141070134

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O/c1-3-11(18)17(2)9-5-4-8(7-16)10(6-9)12(13,14)15/h3-6H,1H2,2H3
InChIKeyQALCXFWPRJNCEV-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.73
Rot. Bonds2

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

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide (PubChem CID 141070134) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
PubChem CID141070134
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O/c1-3-11(18)17(2)9-5-4-8(7-16)10(6-9)12(13,14)15/h3-6H,1H2,2H3
InChIKeyQALCXFWPRJNCEV-UHFFFAOYSA-N
XLogP2.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-N-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

Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
CID 144584980
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
CID 61452628

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide (CID 141070134) is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is QALCXFWPRJNCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-3-11(18)17(2)9-5-4-8(7-16)10(6-9)12(13,14)15/h3-6H,1H2,2H3.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 254.21 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 141070134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).