1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone

C12H13F3O4 — CID 82001830

IUPAC1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCCOC(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c1-8(16)10-4-3-9(17-2)7-11(10)18-5-6-19-12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyWSHPKUSOQVQBAK-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.81
Rot. Bonds6

About 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone

1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone (PubChem CID 82001830) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone
PubChem CID82001830
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCCOC(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c1-8(16)10-4-3-9(17-2)7-11(10)18-5-6-19-12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyWSHPKUSOQVQBAK-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285
1-[2-[2-(diethylamino)ethoxy]-4-methoxyphenyl]ethanone
CID 82002145
potassium trifluoro-[5-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]boranuide
CID 104706284
N-[2-(2-acetyl-5-methoxyphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 175009727
(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91741492
1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanone
CID 106725008
1-[4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 82886096
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687479
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
1-[4-methoxy-2-(2-methoxyethoxy)phenyl]propan-1-one
CID 67337211
1-(4-methoxy-2-trimethylsilyloxyphenyl)ethanone
CID 6425501
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone (CID 82001830) is 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone is COc1ccc(C(C)=O)c(OCCOC(F)(F)F)c1.
What is the InChIKey of 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
The InChIKey is WSHPKUSOQVQBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-8(16)10-4-3-9(17-2)7-11(10)18-5-6-19-12(13,14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone?
1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone has a molecular weight of 278.23 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 82001830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).