3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene

C9H11F3O — CID 123469094

IUPAC3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=CC(C)=CC=C(C)OC(F)(F)F
InChIInChI=1S/C9H11F3O/c1-4-7(2)5-6-8(3)13-9(10,11)12/h4-6H,1H2,2-3H3
InChIKeyYESBXNDTRHUEJX-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.56
Rot. Bonds3

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

3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene (PubChem CID 123469094) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
PubChem CID123469094
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC=CC(C)=CC=C(C)OC(F)(F)F
InChIInChI=1S/C9H11F3O/c1-4-7(2)5-6-8(3)13-9(10,11)12/h4-6H,1H2,2-3H3
InChIKeyYESBXNDTRHUEJX-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.56
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-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
The IUPAC name of 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene (CID 123469094) is 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene.
What is the SMILES notation for 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
The canonical SMILES for 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene is C=CC(C)=CC=C(C)OC(F)(F)F.
What is the InChIKey of 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
The InChIKey is YESBXNDTRHUEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-4-7(2)5-6-8(3)13-9(10,11)12/h4-6H,1H2,2-3H3.
What are the key properties of 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene?
3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene has a molecular weight of 192.18 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(trifluoromethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 123469094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).