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

C11H8F3NO2 — CID 171031260

IUPAC4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1c(C(C)=O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-6(16)8-4-3-7(5-15)9(10(8)17-2)11(12,13)14/h3-4H,1-2H3
InChIKeyGYIIKWXVYLVCCA-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.79
Rot. Bonds2

About 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile

4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile (PubChem CID 171031260) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
PubChem CID171031260
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1c(C(C)=O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-6(16)8-4-3-7(5-15)9(10(8)17-2)11(12,13)14/h3-4H,1-2H3
InChIKeyGYIIKWXVYLVCCA-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

4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171027885
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
1-(3-tert-butyl-4-fluoro-2-methoxyphenyl)ethanone
CID 176614285
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
3-acetyl-6-ethyl-2-methoxybenzonitrile
CID 131616316
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile (CID 171031260) is 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile is COc1c(C(C)=O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is GYIIKWXVYLVCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-6(16)8-4-3-7(5-15)9(10(8)17-2)11(12,13)14/h3-4H,1-2H3.
What are the key properties of 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile?
4-acetyl-3-methoxy-2-(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 4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).