ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate

C13H15F2NO2 — CID 13273326

IUPACethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO2/c1-2-18-12(17)8-11(13(14)15)16-9-10-6-4-3-5-7-10/h3-8,13,16H,2,9H2,1H3/b11-8+
InChIKeyKWEDGQPRGQWDIO-DHZHZOJOSA-N
MW255.26 g/mol
LogP2.49
Rot. Bonds6

About ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate

ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate (PubChem CID 13273326) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate
PubChem CID13273326
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Nameethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C=C(/NCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO2/c1-2-18-12(17)8-11(13(14)15)16-9-10-6-4-3-5-7-10/h3-8,13,16H,2,9H2,1H3/b11-8+
InChIKeyKWEDGQPRGQWDIO-DHZHZOJOSA-N
XLogP2.49
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 ≤ 52.49
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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate (CID 13273326) is ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate is CCOC(=O)/C=C(/NCc1ccccc1)C(F)F.
What is the InChIKey of ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate?
The InChIKey is KWEDGQPRGQWDIO-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-18-12(17)8-11(13(14)15)16-9-10-6-4-3-5-7-10/h3-8,13,16H,2,9H2,1H3/b11-8+.
What are the key properties of ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate?
ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate has a molecular weight of 255.26 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(benzylamino)-4,4-difluorobut-2-enoate is sourced from PubChem (CID 13273326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).