1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone

C11H11F3O3 — CID 84706488

IUPAC1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(C)=O)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3/c1-6(15)8-4-7(16-2)5-9(10(8)17-3)11(12,13)14/h4-5H,1-3H3
InChIKeyMRBRQCKXUXSBGC-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.93
Rot. Bonds3

About 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone

1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 84706488) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID84706488
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(C)=O)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3/c1-6(15)8-4-7(16-2)5-9(10(8)17-3)11(12,13)14/h4-5H,1-3H3
InChIKeyMRBRQCKXUXSBGC-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84796758
1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 119022399
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131379370
5-methoxy-2,3-bis(trifluoromethyl)benzamide
CID 118854542
ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117493187
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
4-methoxy-2,6-bis(trifluoromethyl)phenol
CID 134639085
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride
CID 171002954
1-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 117478322

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone (CID 84706488) is 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone is COc1cc(C(C)=O)c(OC)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MRBRQCKXUXSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-6(15)8-4-7(16-2)5-9(10(8)17-3)11(12,13)14/h4-5H,1-3H3.
What are the key properties of 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone?
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 248.20 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 84706488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).