ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate

C12H12F3NO2 — CID 80548223

IUPACethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(17)4-3-5-16-12-9(14)6-8(13)7-10(12)15/h3-4,6-7,16H,2,5H2,1H3/b4-3+
InChIKeyBIQOXVNFWHVYPO-ONEGZZNKSA-N
MW259.23 g/mol
LogP2.64
Rot. Bonds5

About ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate

ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate (PubChem CID 80548223) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
PubChem CID80548223
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO2/c1-2-18-11(17)4-3-5-16-12-9(14)6-8(13)7-10(12)15/h3-4,6-7,16H,2,5H2,1H3/b4-3+
InChIKeyBIQOXVNFWHVYPO-ONEGZZNKSA-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'}

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Related Compounds

ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
CID 103255006
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
2-(2,4,6-trifluoroanilino)acetaldehyde
CID 168941947

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate (CID 80548223) is ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate is CCOC(=O)/C=C/CNc1c(F)cc(F)cc1F.
What is the InChIKey of ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate?
The InChIKey is BIQOXVNFWHVYPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-18-11(17)4-3-5-16-12-9(14)6-8(13)7-10(12)15/h3-4,6-7,16H,2,5H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate?
ethyl (E)-4-(2,4,6-trifluoroanilino)but-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 (E)-4-(2,4,6-trifluoroanilino)but-2-enoate is sourced from PubChem (CID 80548223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).