4-(2,2,2-trifluoroethoxy)hepta-1,6-diene

C9H13F3O — CID 88543325

IUPAC4-(2,2,2-trifluoroethoxy)hepta-1,6-diene
SMILESC=CCC(CC=C)OCC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-3-5-8(6-4-2)13-7-9(10,11)12/h3-4,8H,1-2,5-7H2
InChIKeyDSCBPPOPISBOQV-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.09
Rot. Bonds6

About 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene

4-(2,2,2-trifluoroethoxy)hepta-1,6-diene (PubChem CID 88543325) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)hepta-1,6-diene
PubChem CID88543325
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name4-(2,2,2-trifluoroethoxy)hepta-1,6-diene
SMILESC=CCC(CC=C)OCC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-3-5-8(6-4-2)13-7-9(10,11)12/h3-4,8H,1-2,5-7H2
InChIKeyDSCBPPOPISBOQV-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene (CID 88543325) is 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene is C=CCC(CC=C)OCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene?
The InChIKey is DSCBPPOPISBOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-3-5-8(6-4-2)13-7-9(10,11)12/h3-4,8H,1-2,5-7H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene?
4-(2,2,2-trifluoroethoxy)hepta-1,6-diene has a molecular weight of 194.20 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)hepta-1,6-diene is sourced from PubChem (CID 88543325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).