3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one

C9H8F6O — CID 87525565

IUPAC3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one
SMILESC=CC(C(=O)C(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O/c1-3-5(8(10,11)12)7(16)6(4-2)9(13,14)15/h3-6H,1-2H2
InChIKeyOGODLWUBJYIPJW-UHFFFAOYSA-N
MW246.15 g/mol
LogP3.28
Rot. Bonds4

About 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one

3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one (PubChem CID 87525565) has the molecular formula C9H8F6O and a molecular weight of 246.15 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one
PubChem CID87525565
Molecular FormulaC9H8F6O
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Name3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one
SMILESC=CC(C(=O)C(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O/c1-3-5(8(10,11)12)7(16)6(4-2)9(13,14)15/h3-6H,1-2H2
InChIKeyOGODLWUBJYIPJW-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one?
The IUPAC name of 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one (CID 87525565) is 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one.
What is the SMILES notation for 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one?
The canonical SMILES for 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one is C=CC(C(=O)C(C=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one?
The InChIKey is OGODLWUBJYIPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O/c1-3-5(8(10,11)12)7(16)6(4-2)9(13,14)15/h3-6H,1-2H2.
What are the key properties of 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one?
3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one has a molecular weight of 246.15 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)hepta-1,6-dien-4-one is sourced from PubChem (CID 87525565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).