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

C10H5BrF3NO — CID 171008277

IUPAC2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)(F)F)c(Br)cc1C#N
InChIInChI=1S/C10H5BrF3NO/c1-5(16)7-3-8(10(12,13)14)9(11)2-6(7)4-15/h2-3H,1H3
InChIKeySDQWDIQDVWFGJU-UHFFFAOYSA-N
MW292.05 g/mol
LogP3.54
Rot. Bonds1

About 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile

2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile (PubChem CID 171008277) has the molecular formula C10H5BrF3NO and a molecular weight of 292.05 g/mol. Its IUPAC name is 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
PubChem CID171008277
Molecular FormulaC10H5BrF3NO
Molecular Weight292.05 g/mol
Exact Mass290.95
IUPAC Name2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C(F)(F)F)c(Br)cc1C#N
InChIInChI=1S/C10H5BrF3NO/c1-5(16)7-3-8(10(12,13)14)9(11)2-6(7)4-15/h2-3H,1H3
InChIKeySDQWDIQDVWFGJU-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

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Related Compounds

2-acetyl-4,5-dibromobenzonitrile
CID 171007294
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
1-[2,5-dibromo-4-(trifluoromethyl)phenyl]ethanone
CID 171005665
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
1-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 131353927
2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile (CID 171008277) is 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C(F)(F)F)c(Br)cc1C#N.
What is the InChIKey of 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile?
The InChIKey is SDQWDIQDVWFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO/c1-5(16)7-3-8(10(12,13)14)9(11)2-6(7)4-15/h2-3H,1H3.
What are the key properties of 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile?
2-acetyl-5-bromo-4-(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 2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171008277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).