(E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide

C12H12F3NO — CID 3033648

IUPAC(E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(C(N)=O)=C(/C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-7(8(2)11(16)17)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1-2H3,(H2,16,17)/b8-7+
InChIKeyVTXRTWRNDAIGFQ-BQYQJAHWSA-N
MW243.23 g/mol
LogP2.98
Rot. Bonds2

About (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide

(E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 3033648) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID3033648
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(C(N)=O)=C(/C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-7(8(2)11(16)17)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1-2H3,(H2,16,17)/b8-7+
InChIKeyVTXRTWRNDAIGFQ-BQYQJAHWSA-N
XLogP2.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-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 (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide (CID 3033648) is (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide is C/C(C(N)=O)=C(/C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is VTXRTWRNDAIGFQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-7(8(2)11(16)17)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1-2H3,(H2,16,17)/b8-7+.
What are the key properties of (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
(E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 243.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 3033648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).