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

C11H6F3NO2 — CID 171012559

IUPAC3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(C(F)(F)F)c(C#N)c1C=O
InChIInChI=1S/C11H6F3NO2/c1-6(17)7-2-3-10(11(12,13)14)8(4-15)9(7)5-16/h2-3,5H,1H3
InChIKeyMLXANGYZDYFMHE-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.59
Rot. Bonds2

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

3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile (PubChem CID 171012559) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
PubChem CID171012559
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccc(C(F)(F)F)c(C#N)c1C=O
InChIInChI=1S/C11H6F3NO2/c1-6(17)7-2-3-10(11(12,13)14)8(4-15)9(7)5-16/h2-3,5H,1H3
InChIKeyMLXANGYZDYFMHE-UHFFFAOYSA-N
XLogP2.59
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
CID 171012287
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile
CID 138111506
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
CID 171016574
2-acetyl-6-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031244
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile (CID 171012559) is 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile is CC(=O)c1ccc(C(F)(F)F)c(C#N)c1C=O.
What is the InChIKey of 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile?
The InChIKey is MLXANGYZDYFMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c1-6(17)7-2-3-10(11(12,13)14)8(4-15)9(7)5-16/h2-3,5H,1H3.
What are the key properties of 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile?
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile has a molecular weight of 241.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171012559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).