ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate

C13H15F2NO2 — CID 80548202

IUPACethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO2/c1-2-18-13(17)4-3-7-16-9-10-8-11(14)5-6-12(10)15/h3-6,8,16H,2,7,9H2,1H3/b4-3+
InChIKeyIDJRMCQYKSCACL-ONEGZZNKSA-N
MW255.26 g/mol
LogP2.17
Rot. Bonds6

About ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate

ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate (PubChem CID 80548202) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
PubChem CID80548202
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Nameethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1cc(F)ccc1F
InChIInChI=1S/C13H15F2NO2/c1-2-18-13(17)4-3-7-16-9-10-8-11(14)5-6-12(10)15/h3-6,8,16H,2,7,9H2,1H3/b4-3+
InChIKeyIDJRMCQYKSCACL-ONEGZZNKSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(2,5-difluorophenyl)methylamino]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

ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
CID 80546546
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
ethyl (E)-4-(2,4,6-trifluoroanilino)but-2-enoate
CID 80548223
(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid
CID 103251583
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
CID 107230720
methyl 2-[(2,5-difluorophenyl)methylamino]acetate
CID 43312522
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
CID 80547417
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate (CID 80548202) is ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1cc(F)ccc1F.
What is the InChIKey of ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate?
The InChIKey is IDJRMCQYKSCACL-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-18-13(17)4-3-7-16-9-10-8-11(14)5-6-12(10)15/h3-6,8,16H,2,7,9H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate?
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate has a molecular weight of 255.26 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate is sourced from PubChem (CID 80548202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).