2,2-difluoroethyl (E)-4-formamidopent-2-enoate

C8H11F2NO3 — CID 166836412

IUPAC2,2-difluoroethyl (E)-4-formamidopent-2-enoate
SMILESCC(/C=C/C(=O)OCC(F)F)NC=O
InChIInChI=1S/C8H11F2NO3/c1-6(11-5-12)2-3-8(13)14-4-7(9)10/h2-3,5-7H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyRYARJIPFOGCYBG-NSCUHMNNSA-N
MW207.18 g/mol
LogP0.49
Rot. Bonds6

About 2,2-difluoroethyl (E)-4-formamidopent-2-enoate

2,2-difluoroethyl (E)-4-formamidopent-2-enoate (PubChem CID 166836412) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2,2-difluoroethyl (E)-4-formamidopent-2-enoate.

Molecular Properties

Compound Name2,2-difluoroethyl (E)-4-formamidopent-2-enoate
PubChem CID166836412
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name2,2-difluoroethyl (E)-4-formamidopent-2-enoate
SMILESCC(/C=C/C(=O)OCC(F)F)NC=O
InChIInChI=1S/C8H11F2NO3/c1-6(11-5-12)2-3-8(13)14-4-7(9)10/h2-3,5-7H,4H2,1H3,(H,11,12)/b3-2+
InChIKeyRYARJIPFOGCYBG-NSCUHMNNSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (E)-4-formamidopent-2-enoate?
The IUPAC name of 2,2-difluoroethyl (E)-4-formamidopent-2-enoate (CID 166836412) is 2,2-difluoroethyl (E)-4-formamidopent-2-enoate.
What is the SMILES notation for 2,2-difluoroethyl (E)-4-formamidopent-2-enoate?
The canonical SMILES for 2,2-difluoroethyl (E)-4-formamidopent-2-enoate is CC(/C=C/C(=O)OCC(F)F)NC=O.
What is the InChIKey of 2,2-difluoroethyl (E)-4-formamidopent-2-enoate?
The InChIKey is RYARJIPFOGCYBG-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H11F2NO3/c1-6(11-5-12)2-3-8(13)14-4-7(9)10/h2-3,5-7H,4H2,1H3,(H,11,12)/b3-2+.
What are the key properties of 2,2-difluoroethyl (E)-4-formamidopent-2-enoate?
2,2-difluoroethyl (E)-4-formamidopent-2-enoate has a molecular weight of 207.18 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (E)-4-formamidopent-2-enoate is sourced from PubChem (CID 166836412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).