ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate

C12H12F3NO2 — CID 103255006

IUPACethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1c(F)cc(F)cc1F)C(=O)OCC
InChIInChI=1S/C12H12F3NO2/c1-3-18-12(17)7(2)6-16-11-9(14)4-8(13)5-10(11)15/h4-5,16H,2-3,6H2,1H3
InChIKeyIHWJKVKGBILIFX-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.64
Rot. Bonds5

About ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate

ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate (PubChem CID 103255006) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
PubChem CID103255006
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1c(F)cc(F)cc1F)C(=O)OCC
InChIInChI=1S/C12H12F3NO2/c1-3-18-12(17)7(2)6-16-11-9(14)4-8(13)5-10(11)15/h4-5,16H,2-3,6H2,1H3
InChIKeyIHWJKVKGBILIFX-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-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

ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
CID 107613453
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693
ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
CID 107601034
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537
ethyl 2-(2-chloro-4,6-difluoroanilino)-2-oxoacetate
CID 83087259
ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
CID 80548223
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
CID 103231328
ethyl 2-[(4-methylsulfonylanilino)methyl]prop-2-enoate
CID 103233948
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
ethyl 2-[[(1-methylpyrazol-3-yl)amino]methyl]prop-2-enoate
CID 103256828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate (CID 103255006) is ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate is C=C(CNc1c(F)cc(F)cc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate?
The InChIKey is IHWJKVKGBILIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-3-18-12(17)7(2)6-16-11-9(14)4-8(13)5-10(11)15/h4-5,16H,2-3,6H2,1H3.
What are the key properties of ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate?
ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate has a molecular weight of 259.23 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate is sourced from PubChem (CID 103255006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).