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

C10H5BrF3NO — CID 171003925

IUPAC3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)cc(C(F)(F)F)c1Br
InChIInChI=1S/C10H5BrF3NO/c1-5(16)7-2-6(4-15)3-8(9(7)11)10(12,13)14/h2-3H,1H3
InChIKeyZDIXCRBXQJXDNV-UHFFFAOYSA-N
MW292.05 g/mol
LogP3.54
Rot. Bonds1

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

3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile (PubChem CID 171003925) has the molecular formula C10H5BrF3NO and a molecular weight of 292.05 g/mol. Its IUPAC name is 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
PubChem CID171003925
Molecular FormulaC10H5BrF3NO
Molecular Weight292.05 g/mol
Exact Mass290.95
IUPAC Name3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)cc(C(F)(F)F)c1Br
InChIInChI=1S/C10H5BrF3NO/c1-5(16)7-2-6(4-15)3-8(9(7)11)10(12,13)14/h2-3H,1H3
InChIKeyZDIXCRBXQJXDNV-UHFFFAOYSA-N
XLogP3.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-acetyl-4-bromo-5-(trifluoromethyl)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

3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634
ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
CID 134650780
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile (CID 171003925) is 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C#N)cc(C(F)(F)F)c1Br.
What is the InChIKey of 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile?
The InChIKey is ZDIXCRBXQJXDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO/c1-5(16)7-2-6(4-15)3-8(9(7)11)10(12,13)14/h2-3H,1H3.
What are the key properties of 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile?
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile has a molecular weight of 292.05 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171003925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).