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

C12H13F2NO2 — CID 80547498

IUPACethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(F)cccc1F
InChIInChI=1S/C12H13F2NO2/c1-2-17-11(16)7-4-8-15-12-9(13)5-3-6-10(12)14/h3-7,15H,2,8H2,1H3/b7-4+
InChIKeyQQRNLUCMTSHZOK-QPJJXVBHSA-N
MW241.24 g/mol
LogP2.50
Rot. Bonds5

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

ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate (PubChem CID 80547498) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
PubChem CID80547498
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Nameethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CNc1c(F)cccc1F
InChIInChI=1S/C12H13F2NO2/c1-2-17-11(16)7-4-8-15-12-9(13)5-3-6-10(12)14/h3-7,15H,2,8H2,1H3/b7-4+
InChIKeyQQRNLUCMTSHZOK-QPJJXVBHSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.50
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-(2,4,6-trifluoroanilino)but-2-enoate
CID 80548223
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-4-(2-cyano-6-methoxyanilino)but-2-enoate
CID 107467558
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
CID 115377623
ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
CID 67954355
ethyl 4-(5-chloro-2-hydroxyanilino)but-2-enoate
CID 91051560
ethyl (E)-4-(4-fluoroindol-1-yl)but-2-enoate
CID 82792156

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate (CID 80547498) is ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate is CCOC(=O)/C=C/CNc1c(F)cccc1F.
What is the InChIKey of ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate?
The InChIKey is QQRNLUCMTSHZOK-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-2-17-11(16)7-4-8-15-12-9(13)5-3-6-10(12)14/h3-7,15H,2,8H2,1H3/b7-4+.
What are the key properties of ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate?
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate has a molecular weight of 241.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate is sourced from PubChem (CID 80547498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).