1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone

C10H9F3O — CID 126726006

IUPAC1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone
SMILESCC(=O)c1c(C)c(F)c(F)c(C)c1F
InChIInChI=1S/C10H9F3O/c1-4-7(6(3)14)8(11)5(2)10(13)9(4)12/h1-3H3
InChIKeyYCYXMZBAXBYZII-UHFFFAOYSA-N
MW202.17 g/mol
LogP2.92
Rot. Bonds1

About 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone

1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone (PubChem CID 126726006) has the molecular formula C10H9F3O and a molecular weight of 202.17 g/mol. Its IUPAC name is 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone
PubChem CID126726006
Molecular FormulaC10H9F3O
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Name1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone
SMILESCC(=O)c1c(C)c(F)c(F)c(C)c1F
InChIInChI=1S/C10H9F3O/c1-4-7(6(3)14)8(11)5(2)10(13)9(4)12/h1-3H3
InChIKeyYCYXMZBAXBYZII-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone?
The IUPAC name of 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone (CID 126726006) is 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone?
The canonical SMILES for 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone is CC(=O)c1c(C)c(F)c(F)c(C)c1F.
What is the InChIKey of 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone?
The InChIKey is YCYXMZBAXBYZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O/c1-4-7(6(3)14)8(11)5(2)10(13)9(4)12/h1-3H3.
What are the key properties of 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone?
1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone has a molecular weight of 202.17 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trifluoro-3,6-dimethylphenyl)ethanone is sourced from PubChem (CID 126726006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).