(3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene

C8H8F4O — CID 88885969

IUPAC(3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)F)OC(F)(F)F
InChIInChI=1S/C8H8F4O/c1-3-7(5-4-6(2)9)13-8(10,11)12/h3-5H,1H2,2H3/b6-4+,7-5+
InChIKeyXDLFHEWADAYFDP-YDFGWWAZSA-N
MW196.14 g/mol
LogP3.47
Rot. Bonds3

About (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene

(3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene (PubChem CID 88885969) has the molecular formula C8H8F4O and a molecular weight of 196.14 g/mol. Its IUPAC name is (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene
PubChem CID88885969
Molecular FormulaC8H8F4O
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name(3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)F)OC(F)(F)F
InChIInChI=1S/C8H8F4O/c1-3-7(5-4-6(2)9)13-8(10,11)12/h3-5H,1H2,2H3/b6-4+,7-5+
InChIKeyXDLFHEWADAYFDP-YDFGWWAZSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 53.47
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 (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene?
The IUPAC name of (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene (CID 88885969) is (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene is C=C/C(=C\C=C(/C)F)OC(F)(F)F.
What is the InChIKey of (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene?
The InChIKey is XDLFHEWADAYFDP-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H8F4O/c1-3-7(5-4-6(2)9)13-8(10,11)12/h3-5H,1H2,2H3/b6-4+,7-5+.
What are the key properties of (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene?
(3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene has a molecular weight of 196.14 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-fluoro-3-(trifluoromethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 88885969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).