3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile

C11H8F3NO2 — CID 171031266

IUPAC3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
SMILESCOc1c(C(C)=O)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-6(16)8-3-7(5-15)4-9(10(8)17-2)11(12,13)14/h3-4H,1-2H3
InChIKeyCJRVRNSNBHPZGB-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.79
Rot. Bonds2

About 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile

3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile (PubChem CID 171031266) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
PubChem CID171031266
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
SMILESCOc1c(C(C)=O)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-6(16)8-3-7(5-15)4-9(10(8)17-2)11(12,13)14/h3-4H,1-2H3
InChIKeyCJRVRNSNBHPZGB-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

5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84706488
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile (CID 171031266) is 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile is COc1c(C(C)=O)cc(C#N)cc1C(F)(F)F.
What is the InChIKey of 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is CJRVRNSNBHPZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-6(16)8-3-7(5-15)4-9(10(8)17-2)11(12,13)14/h3-4H,1-2H3.
What are the key properties of 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile?
3-acetyl-4-methoxy-5-(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 3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).