ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate

C8H12F2N2O2 — CID 164851597

IUPACethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C(=C\C(F)F)N/C=C/N
InChIInChI=1S/C8H12F2N2O2/c1-2-14-8(13)6(5-7(9)10)12-4-3-11/h3-5,7,12H,2,11H2,1H3/b4-3+,6-5+
InChIKeyNLVAFXGFBQNUAO-VNKDHWASSA-N
MW206.19 g/mol
LogP0.72
Rot. Bonds5

About ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate

ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate (PubChem CID 164851597) has the molecular formula C8H12F2N2O2 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate
PubChem CID164851597
Molecular FormulaC8H12F2N2O2
Molecular Weight206.19 g/mol
Exact Mass206.09
IUPAC Nameethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C(=C\C(F)F)N/C=C/N
InChIInChI=1S/C8H12F2N2O2/c1-2-14-8(13)6(5-7(9)10)12-4-3-11/h3-5,7,12H,2,11H2,1H3/b4-3+,6-5+
InChIKeyNLVAFXGFBQNUAO-VNKDHWASSA-N
XLogP0.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate?
The IUPAC name of ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate (CID 164851597) is ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate?
The canonical SMILES for ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate is CCOC(=O)/C(=C\C(F)F)N/C=C/N.
What is the InChIKey of ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate?
The InChIKey is NLVAFXGFBQNUAO-VNKDHWASSA-N. The full InChI is InChI=1S/C8H12F2N2O2/c1-2-14-8(13)6(5-7(9)10)12-4-3-11/h3-5,7,12H,2,11H2,1H3/b4-3+,6-5+.
What are the key properties of ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate?
ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate has a molecular weight of 206.19 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[(E)-2-aminoethenyl]amino]-4,4-difluorobut-2-enoate is sourced from PubChem (CID 164851597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).