ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate

C13H13F2NO3 — CID 72942201

IUPACethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)10(8-11(14)15)16-12(17)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,16,17)/b10-8-
InChIKeyCEJVQBJYLUOFAS-NTMALXAHSA-N
MW269.25 g/mol
LogP2.13
Rot. Bonds5

About ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate

ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate (PubChem CID 72942201) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate
PubChem CID72942201
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C13H13F2NO3/c1-2-19-13(18)10(8-11(14)15)16-12(17)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,16,17)/b10-8-
InChIKeyCEJVQBJYLUOFAS-NTMALXAHSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate?
The IUPAC name of ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate (CID 72942201) is ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate is CCOC(=O)/C(=C/C(F)F)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate?
The InChIKey is CEJVQBJYLUOFAS-NTMALXAHSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-2-19-13(18)10(8-11(14)15)16-12(17)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H,16,17)/b10-8-.
What are the key properties of ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate?
ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate has a molecular weight of 269.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzamido-4,4-difluorobut-2-enoate is sourced from PubChem (CID 72942201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).