ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

C12H12F3NO2 — CID 141372335

IUPACethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCCOC(=O)C(N)=CCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3NO2/c1-2-18-12(17)11(16)4-3-7-5-9(14)10(15)6-8(7)13/h4-6H,2-3,16H2,1H3
InChIKeyRNLLTYIYFPXJPI-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate (PubChem CID 141372335) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
PubChem CID141372335
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Nameethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCCOC(=O)C(N)=CCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3NO2/c1-2-18-12(17)11(16)4-3-7-5-9(14)10(15)6-8(7)13/h4-6H,2-3,16H2,1H3
InChIKeyRNLLTYIYFPXJPI-UHFFFAOYSA-N
XLogP2.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide
CID 175284509
ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 154171081
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl (Z)-2-amino-4-methylpent-2-enoate
CID 12541124
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate
CID 118684300
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate
CID 178059124
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
diethyl 2-[(2,2-dimethylhydrazinyl)methylidene]propanedioate
CID 13114146
ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
CID 166162134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate?
The IUPAC name of ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate (CID 141372335) is ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate.
What is the SMILES notation for ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate?
The canonical SMILES for ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate is CCOC(=O)C(N)=CCc1cc(F)c(F)cc1F.
What is the InChIKey of ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate?
The InChIKey is RNLLTYIYFPXJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-18-12(17)11(16)4-3-7-5-9(14)10(15)6-8(7)13/h4-6H,2-3,16H2,1H3.
What are the key properties of ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate?
ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate has a molecular weight of 259.23 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate is sourced from PubChem (CID 141372335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).