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

C11H6F5NO — CID 171030902

IUPAC3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C11H6F5NO/c1-5(18)7-2-6(4-17)3-8(11(14,15)16)9(7)10(12)13/h2-3,10H,1H3
InChIKeyOASAURPVEQWREV-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.72
Rot. Bonds2

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

3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 171030902) has the molecular formula C11H6F5NO and a molecular weight of 263.17 g/mol. Its IUPAC name is 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
PubChem CID171030902
Molecular FormulaC11H6F5NO
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C11H6F5NO/c1-5(18)7-2-6(4-17)3-8(11(14,15)16)9(7)10(12)13/h2-3,10H,1H3
InChIKeyOASAURPVEQWREV-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

3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
1-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032657
1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 171025688
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
1-[2-(difluoromethyl)-5-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032505
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
1-[2-bromo-3-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171000631
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
5-acetyl-6-(difluoromethyl)pyridine-3-carbonitrile
CID 118039059

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile (CID 171030902) is 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C#N)cc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is OASAURPVEQWREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5NO/c1-5(18)7-2-6(4-17)3-8(11(14,15)16)9(7)10(12)13/h2-3,10H,1H3.
What are the key properties of 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile?
3-acetyl-4-(difluoromethyl)-5-(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 3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171030902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).