(3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene

C11H14BrF3O — CID 170742470

IUPAC(3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene
SMILESC=C/C(Br)=C(\C=C(/CC)C(F)(F)F)OCC
InChIInChI=1S/C11H14BrF3O/c1-4-8(11(13,14)15)7-10(16-6-3)9(12)5-2/h5,7H,2,4,6H2,1,3H3/b8-7+,10-9-
InChIKeyWERFZKQADCVHMD-GOJKSUSPSA-N
MW299.13 g/mol
LogP4.71
Rot. Bonds5

About (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene

(3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene (PubChem CID 170742470) has the molecular formula C11H14BrF3O and a molecular weight of 299.13 g/mol. Its IUPAC name is (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene
PubChem CID170742470
Molecular FormulaC11H14BrF3O
Molecular Weight299.13 g/mol
Exact Mass298.02
IUPAC Name(3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene
SMILESC=C/C(Br)=C(\C=C(/CC)C(F)(F)F)OCC
InChIInChI=1S/C11H14BrF3O/c1-4-8(11(13,14)15)7-10(16-6-3)9(12)5-2/h5,7H,2,4,6H2,1,3H3/b8-7+,10-9-
InChIKeyWERFZKQADCVHMD-GOJKSUSPSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene?
The IUPAC name of (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene (CID 170742470) is (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene?
The canonical SMILES for (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene is C=C/C(Br)=C(\C=C(/CC)C(F)(F)F)OCC.
What is the InChIKey of (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene?
The InChIKey is WERFZKQADCVHMD-GOJKSUSPSA-N. The full InChI is InChI=1S/C11H14BrF3O/c1-4-8(11(13,14)15)7-10(16-6-3)9(12)5-2/h5,7H,2,4,6H2,1,3H3/b8-7+,10-9-.
What are the key properties of (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene?
(3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene has a molecular weight of 299.13 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-bromo-4-ethoxy-6-(trifluoromethyl)octa-1,3,5-triene is sourced from PubChem (CID 170742470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).