2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile

C11H9F2NO — CID 131329034

IUPAC2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
SMILESCC(=O)c1cc(C(F)F)c(C)cc1C#N
InChIInChI=1S/C11H9F2NO/c1-6-3-8(5-14)10(7(2)15)4-9(6)11(12)13/h3-4,11H,1-2H3
InChIKeyHIVCMJPXBNLLOO-UHFFFAOYSA-N
MW209.19 g/mol
LogP3.01
Rot. Bonds2

About 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile

2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile (PubChem CID 131329034) has the molecular formula C11H9F2NO and a molecular weight of 209.19 g/mol. Its IUPAC name is 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
PubChem CID131329034
Molecular FormulaC11H9F2NO
Molecular Weight209.19 g/mol
Exact Mass209.07
IUPAC Name2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
SMILESCC(=O)c1cc(C(F)F)c(C)cc1C#N
InChIInChI=1S/C11H9F2NO/c1-6-3-8(5-14)10(7(2)15)4-9(6)11(12)13/h3-4,11H,1-2H3
InChIKeyHIVCMJPXBNLLOO-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
CID 122646546
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
CID 170996744
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile?
The IUPAC name of 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile (CID 131329034) is 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile?
The canonical SMILES for 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile is CC(=O)c1cc(C(F)F)c(C)cc1C#N.
What is the InChIKey of 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile?
The InChIKey is HIVCMJPXBNLLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO/c1-6-3-8(5-14)10(7(2)15)4-9(6)11(12)13/h3-4,11H,1-2H3.
What are the key properties of 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile?
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile has a molecular weight of 209.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile is sourced from PubChem (CID 131329034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).