1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone

C13H15F3O2 — CID 82956283

IUPAC1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESCc1ccc(C(=O)COCCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H15F3O2/c1-9-3-4-11(10(2)7-9)12(17)8-18-6-5-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyUHJAZYACFHGRKZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.46
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone

1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone (PubChem CID 82956283) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone
PubChem CID82956283
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESCc1ccc(C(=O)COCCC(F)(F)F)c(C)c1
InChIInChI=1S/C13H15F3O2/c1-9-3-4-11(10(2)7-9)12(17)8-18-6-5-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyUHJAZYACFHGRKZ-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480
2-(2-cyclopropylethoxy)-1-(2,4-dimethylphenyl)ethanone
CID 106203148
2-but-3-enoxy-1-(2,4-dimethylphenyl)ethanone
CID 62031383
2-(2,2-difluoroethoxy)-1-(2,4-dimethylphenyl)ethanone
CID 82006063
1-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methoxy]ethanone
CID 63936552
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956286
1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 112778164
1-(2,4-dimethylphenyl)-2-(furan-2-ylmethoxy)ethanone
CID 62029059
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
1-(2-fluoro-5-methylphenyl)-2-propoxyethanone
CID 62789426

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone (CID 82956283) is 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone is Cc1ccc(C(=O)COCCC(F)(F)F)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone?
The InChIKey is UHJAZYACFHGRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-9-3-4-11(10(2)7-9)12(17)8-18-6-5-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone?
1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone has a molecular weight of 260.25 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(3,3,3-trifluoropropoxy)ethanone is sourced from PubChem (CID 82956283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).