1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone

C12H13F3O2 — CID 171017057

IUPAC1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(C)c1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-4-17-10-6-9(8(3)16)5-7(2)11(10)12(13,14)15/h5-6H,4H2,1-3H3
InChIKeyIYZPDLFJSUPGNL-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.62
Rot. Bonds3

About 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone

1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171017057) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171017057
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(C)c1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-4-17-10-6-9(8(3)16)5-7(2)11(10)12(13,14)15/h5-6H,4H2,1-3H3
InChIKeyIYZPDLFJSUPGNL-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-3-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171002694
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563
1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone
CID 155595614
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
1-[4-bromo-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001045
1-(3-bromo-5-ethoxy-4-fluorophenyl)ethanone
CID 171000856
1-[6-ethoxy-3-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020281
1-[3-chloro-4-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171007428
1-[3-iodo-5-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131309524
5-acetyl-3-ethoxy-1-ethylpyridin-2-one
CID 155595683
1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171028104

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone (CID 171017057) is 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone is CCOc1cc(C(C)=O)cc(C)c1C(F)(F)F.
What is the InChIKey of 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IYZPDLFJSUPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-4-17-10-6-9(8(3)16)5-7(2)11(10)12(13,14)15/h5-6H,4H2,1-3H3.
What are the key properties of 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone?
1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 246.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171017057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).