2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile

C11H8F3NO2 — CID 171031244

IUPAC2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C(F)(F)F)c(C(C)=O)c1C#N
InChIInChI=1S/C11H8F3NO2/c1-6(16)10-7(5-15)9(17-2)4-3-8(10)11(12,13)14/h3-4H,1-2H3
InChIKeyIJPLJUGIYRPUQT-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.79
Rot. Bonds2

About 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile

2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile (PubChem CID 171031244) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
PubChem CID171031244
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C(F)(F)F)c(C(C)=O)c1C#N
InChIInChI=1S/C11H8F3NO2/c1-6(16)10-7(5-15)9(17-2)4-3-8(10)11(12,13)14/h3-4H,1-2H3
InChIKeyIJPLJUGIYRPUQT-UHFFFAOYSA-N
XLogP2.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-3-fluoro-6-methoxybenzonitrile
CID 83410546
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
1-[6-methoxy-3-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 170996815
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134641455
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
2-chloro-1-[2-chloro-3-methoxy-6-(trifluoromethyl)phenyl]ethanone
CID 171030166
1-[3-hydroxy-2-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171025509

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile (CID 171031244) is 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile is COc1ccc(C(F)(F)F)c(C(C)=O)c1C#N.
What is the InChIKey of 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is IJPLJUGIYRPUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-6(16)10-7(5-15)9(17-2)4-3-8(10)11(12,13)14/h3-4H,1-2H3.
What are the key properties of 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile?
2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile has a molecular weight of 243.18 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).