ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate

C13H11F6NO2 — CID 166437726

IUPACethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F6NO2/c1-2-22-11(21)7-10(13(17,18)19)20-9-6-4-3-5-8(9)12(14,15)16/h3-7,20H,2H2,1H3/b10-7+
InChIKeyPLUCSJVEQOKEDO-JXMROGBWSA-N
MW327.22 g/mol
LogP4.13
Rot. Bonds4

About ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate

ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 166437726) has the molecular formula C13H11F6NO2 and a molecular weight of 327.22 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate
PubChem CID166437726
Molecular FormulaC13H11F6NO2
Molecular Weight327.22 g/mol
Exact Mass327.07
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F6NO2/c1-2-22-11(21)7-10(13(17,18)19)20-9-6-4-3-5-8(9)12(14,15)16/h3-7,20H,2H2,1H3/b10-7+
InChIKeyPLUCSJVEQOKEDO-JXMROGBWSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate 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

methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
CID 68542653
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
CID 8673210
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate
CID 2264269
3-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3562949
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850901
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate
CID 142157276
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate (CID 166437726) is ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate is CCOC(=O)/C=C(/Nc1ccccc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is PLUCSJVEQOKEDO-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11F6NO2/c1-2-22-11(21)7-10(13(17,18)19)20-9-6-4-3-5-8(9)12(14,15)16/h3-7,20H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 327.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 166437726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).