[8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate

C14H18BrF3O3 — CID 139796564

IUPAC[8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate
SMILESCC(=O)OCC=C(C)CC(=CC(C)CBr)C(=O)C(F)(F)F
InChIInChI=1S/C14H18BrF3O3/c1-9(4-5-21-11(3)19)6-12(7-10(2)8-15)13(20)14(16,17)18/h4,7,10H,5-6,8H2,1-3H3
InChIKeyIYDPYAHYJCPIJO-UHFFFAOYSA-N
MW371.19 g/mol
LogP3.97
Rot. Bonds7

About [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate

[8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate (PubChem CID 139796564) has the molecular formula C14H18BrF3O3 and a molecular weight of 371.19 g/mol. Its IUPAC name is [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate.

Molecular Properties

Compound Name[8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate
PubChem CID139796564
Molecular FormulaC14H18BrF3O3
Molecular Weight371.19 g/mol
Exact Mass370.04
IUPAC Name[8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate
SMILESCC(=O)OCC=C(C)CC(=CC(C)CBr)C(=O)C(F)(F)F
InChIInChI=1S/C14H18BrF3O3/c1-9(4-5-21-11(3)19)6-12(7-10(2)8-15)13(20)14(16,17)18/h4,7,10H,5-6,8H2,1-3H3
InChIKeyIYDPYAHYJCPIJO-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate?
The IUPAC name of [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate (CID 139796564) is [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate.
What is the SMILES notation for [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate?
The canonical SMILES for [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate is CC(=O)OCC=C(C)CC(=CC(C)CBr)C(=O)C(F)(F)F.
What is the InChIKey of [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate?
The InChIKey is IYDPYAHYJCPIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3O3/c1-9(4-5-21-11(3)19)6-12(7-10(2)8-15)13(20)14(16,17)18/h4,7,10H,5-6,8H2,1-3H3.
What are the key properties of [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate?
[8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate has a molecular weight of 371.19 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bromo-3,7-dimethyl-5-(2,2,2-trifluoroacetyl)octa-2,5-dienyl] acetate is sourced from PubChem (CID 139796564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).