3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one

C9H9F3O — CID 13086355

IUPAC3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(F)C(C)(F)C(F)=C(C)C1=O
InChIInChI=1S/C9H9F3O/c1-4-6(13)5(2)8(11)9(3,12)7(4)10/h1-3H3
InChIKeyISMGTGQAQXAEAY-UHFFFAOYSA-N
MW190.16 g/mol
LogP2.78
Rot. Bonds

About 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one

3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 13086355) has the molecular formula C9H9F3O and a molecular weight of 190.16 g/mol. Its IUPAC name is 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one
PubChem CID13086355
Molecular FormulaC9H9F3O
Molecular Weight190.16 g/mol
Exact Mass190.06
IUPAC Name3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(F)C(C)(F)C(F)=C(C)C1=O
InChIInChI=1S/C9H9F3O/c1-4-6(13)5(2)8(11)9(3,12)7(4)10/h1-3H3
InChIKeyISMGTGQAQXAEAY-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one (CID 13086355) is 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one is CC1=C(F)C(C)(F)C(F)=C(C)C1=O.
What is the InChIKey of 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is ISMGTGQAQXAEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O/c1-4-6(13)5(2)8(11)9(3,12)7(4)10/h1-3H3.
What are the key properties of 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 190.16 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2,4,6-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13086355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).