5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile

C11H6F5NO — CID 171030905

IUPAC5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H6F5NO/c1-5(18)7-2-6(4-17)8(10(12)13)3-9(7)11(14,15)16/h2-3,10H,1H3
InChIKeyIAGGXOBONHBTNS-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.72
Rot. Bonds2

About 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile

5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile (PubChem CID 171030905) has the molecular formula C11H6F5NO and a molecular weight of 263.17 g/mol. Its IUPAC name is 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
PubChem CID171030905
Molecular FormulaC11H6F5NO
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H6F5NO/c1-5(18)7-2-6(4-17)8(10(12)13)3-9(7)11(14,15)16/h2-3,10H,1H3
InChIKeyIAGGXOBONHBTNS-UHFFFAOYSA-N
XLogP3.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171032554
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
4-(difluoromethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 119011408
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile (CID 171030905) is 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C#N)c(C(F)F)cc1C(F)(F)F.
What is the InChIKey of 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is IAGGXOBONHBTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO/c1-5(18)7-2-6(4-17)8(10(12)13)3-9(7)11(14,15)16/h2-3,10H,1H3.
What are the key properties of 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile?
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 263.17 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171030905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).