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

C10H5ClF3NO — CID 171008170

IUPAC4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c(Cl)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO/c1-5(16)9-7(10(12,13)14)2-6(4-15)3-8(9)11/h2-3H,1H3
InChIKeyDBQSWGSLKJKQLK-UHFFFAOYSA-N
MW247.60 g/mol
LogP3.43
Rot. Bonds1

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

4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile (PubChem CID 171008170) has the molecular formula C10H5ClF3NO and a molecular weight of 247.60 g/mol. Its IUPAC name is 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
PubChem CID171008170
Molecular FormulaC10H5ClF3NO
Molecular Weight247.60 g/mol
Exact Mass247.00
IUPAC Name4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c(Cl)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO/c1-5(16)9-7(10(12,13)14)2-6(4-15)3-8(9)11/h2-3H,1H3
InChIKeyDBQSWGSLKJKQLK-UHFFFAOYSA-N
XLogP3.43
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
1-[2-chloro-4-fluoro-6-(trifluoromethyl)phenyl]ethanone
CID 119016761
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
4-cyano-2-formyl-6-(trifluoromethyl)benzamide
CID 171012009
3-acetyl-5-chloro-4-iodobenzonitrile
CID 171009542

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile (CID 171008170) is 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile is CC(=O)c1c(Cl)cc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile?
The InChIKey is DBQSWGSLKJKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO/c1-5(16)9-7(10(12,13)14)2-6(4-15)3-8(9)11/h2-3H,1H3.
What are the key properties of 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile?
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile has a molecular weight of 247.60 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171008170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).