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

C8H10F3NO3 — CID 166836333

IUPAC2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate
SMILESCC(/C=C/C(=O)OCC(F)(F)F)NC=O
InChIInChI=1S/C8H10F3NO3/c1-6(12-5-13)2-3-7(14)15-4-8(9,10)11/h2-3,5-6H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyQKLWHJQDBMXYHY-NSCUHMNNSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds5

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

2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate (PubChem CID 166836333) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate
PubChem CID166836333
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate
SMILESCC(/C=C/C(=O)OCC(F)(F)F)NC=O
InChIInChI=1S/C8H10F3NO3/c1-6(12-5-13)2-3-7(14)15-4-8(9,10)11/h2-3,5-6H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyQKLWHJQDBMXYHY-NSCUHMNNSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.78
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 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate (CID 166836333) is 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate is CC(/C=C/C(=O)OCC(F)(F)F)NC=O.
What is the InChIKey of 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate?
The InChIKey is QKLWHJQDBMXYHY-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-6(12-5-13)2-3-7(14)15-4-8(9,10)11/h2-3,5-6H,4H2,1H3,(H,12,13)/b3-2+.
What are the key properties of 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate?
2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E)-4-formamidopent-2-enoate is sourced from PubChem (CID 166836333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).