3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene

C10H13F3O — CID 91498273

IUPAC3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene
SMILESC=CC(=C=C(C)OCC(F)(F)F)CC
InChIInChI=1S/C10H13F3O/c1-4-9(5-2)6-8(3)14-7-10(11,12)13/h4H,1,5,7H2,2-3H3
InChIKeyHJJPVXRPRNQKHT-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.59
Rot. Bonds4

About 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene

3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene (PubChem CID 91498273) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene.

Molecular Properties

Compound Name3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene
PubChem CID91498273
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene
SMILESC=CC(=C=C(C)OCC(F)(F)F)CC
InChIInChI=1S/C10H13F3O/c1-4-9(5-2)6-8(3)14-7-10(11,12)13/h4H,1,5,7H2,2-3H3
InChIKeyHJJPVXRPRNQKHT-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.59
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 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene?
The IUPAC name of 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene (CID 91498273) is 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene.
What is the SMILES notation for 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene?
The canonical SMILES for 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene is C=CC(=C=C(C)OCC(F)(F)F)CC.
What is the InChIKey of 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene?
The InChIKey is HJJPVXRPRNQKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-4-9(5-2)6-8(3)14-7-10(11,12)13/h4H,1,5,7H2,2-3H3.
What are the key properties of 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene?
3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene has a molecular weight of 206.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2,2,2-trifluoroethoxy)hexa-1,3,4-triene is sourced from PubChem (CID 91498273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).