2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate

C8H9F3O2 — CID 101257475

IUPAC2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-2-3-4-5-7(12)13-6-8(9,10)11/h2-5H,6H2,1H3/b3-2+,5-4+
InChIKeyUQSZZSNSHQMFHD-MQQKCMAXSA-N
MW194.15 g/mol
LogP2.22
Rot. Bonds3

About 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate

2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 101257475) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
PubChem CID101257475
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-2-3-4-5-7(12)13-6-8(9,10)11/h2-5H,6H2,1H3/b3-2+,5-4+
InChIKeyUQSZZSNSHQMFHD-MQQKCMAXSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate (CID 101257475) is 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is UQSZZSNSHQMFHD-MQQKCMAXSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-2-3-4-5-7(12)13-6-8(9,10)11/h2-5H,6H2,1H3/b3-2+,5-4+.
What are the key properties of 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate?
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 194.15 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 101257475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).