2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile

C10H6BrF2NO — CID 171000752

IUPAC2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
SMILESCC(=O)c1c(C#N)cc(Br)cc1C(F)F
InChIInChI=1S/C10H6BrF2NO/c1-5(15)9-6(4-14)2-7(11)3-8(9)10(12)13/h2-3,10H,1H3
InChIKeyOWTCGUCOHOGHSI-UHFFFAOYSA-N
MW274.06 g/mol
LogP3.46
Rot. Bonds2

About 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile

2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile (PubChem CID 171000752) has the molecular formula C10H6BrF2NO and a molecular weight of 274.06 g/mol. Its IUPAC name is 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
PubChem CID171000752
Molecular FormulaC10H6BrF2NO
Molecular Weight274.06 g/mol
Exact Mass272.96
IUPAC Name2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
SMILESCC(=O)c1c(C#N)cc(Br)cc1C(F)F
InChIInChI=1S/C10H6BrF2NO/c1-5(15)9-6(4-14)2-7(11)3-8(9)10(12)13/h2-3,10H,1H3
InChIKeyOWTCGUCOHOGHSI-UHFFFAOYSA-N
XLogP3.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde
CID 171001458
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
1-[5-bromo-3-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573374
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
1-[2-bromo-6-(difluoromethyl)-4-hydroxyphenyl]ethanone
CID 131572162
1-[2-bromo-6-(difluoromethyl)-4-fluorophenyl]ethanone
CID 131295838
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile?
The IUPAC name of 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile (CID 171000752) is 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile.
What is the SMILES notation for 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile?
The canonical SMILES for 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile is CC(=O)c1c(C#N)cc(Br)cc1C(F)F.
What is the InChIKey of 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile?
The InChIKey is OWTCGUCOHOGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2NO/c1-5(15)9-6(4-14)2-7(11)3-8(9)10(12)13/h2-3,10H,1H3.
What are the key properties of 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile?
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile has a molecular weight of 274.06 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile is sourced from PubChem (CID 171000752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).