(3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene

C13H18BrF3O — CID 168907390

IUPAC(3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene
SMILESC=C/C(=C\C=C(/CCCC)C(F)(F)F)OCCBr
InChIInChI=1S/C13H18BrF3O/c1-3-5-6-11(13(15,16)17)7-8-12(4-2)18-10-9-14/h4,7-8H,2-3,5-6,9-10H2,1H3/b11-7+,12-8+
InChIKeyFEJZBCDDISGIRD-MKICQXMISA-N
MW327.18 g/mol
LogP5.15
Rot. Bonds8

About (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene

(3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene (PubChem CID 168907390) has the molecular formula C13H18BrF3O and a molecular weight of 327.18 g/mol. Its IUPAC name is (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene
PubChem CID168907390
Molecular FormulaC13H18BrF3O
Molecular Weight327.18 g/mol
Exact Mass326.05
IUPAC Name(3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene
SMILESC=C/C(=C\C=C(/CCCC)C(F)(F)F)OCCBr
InChIInChI=1S/C13H18BrF3O/c1-3-5-6-11(13(15,16)17)7-8-12(4-2)18-10-9-14/h4,7-8H,2-3,5-6,9-10H2,1H3/b11-7+,12-8+
InChIKeyFEJZBCDDISGIRD-MKICQXMISA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.18
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene?
The IUPAC name of (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene (CID 168907390) is (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene.
What is the SMILES notation for (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene?
The canonical SMILES for (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene is C=C/C(=C\C=C(/CCCC)C(F)(F)F)OCCBr.
What is the InChIKey of (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene?
The InChIKey is FEJZBCDDISGIRD-MKICQXMISA-N. The full InChI is InChI=1S/C13H18BrF3O/c1-3-5-6-11(13(15,16)17)7-8-12(4-2)18-10-9-14/h4,7-8H,2-3,5-6,9-10H2,1H3/b11-7+,12-8+.
What are the key properties of (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene?
(3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene has a molecular weight of 327.18 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-(2-bromoethoxy)-6-(trifluoromethyl)deca-1,3,5-triene is sourced from PubChem (CID 168907390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).