2-acetyl-5-bromo-3-fluorobenzonitrile

C9H5BrFNO — CID 171008894

IUPAC2-acetyl-5-bromo-3-fluorobenzonitrile
SMILESCC(=O)c1c(F)cc(Br)cc1C#N
InChIInChI=1S/C9H5BrFNO/c1-5(13)9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3
InChIKeyKYRFJIFKPALNKY-UHFFFAOYSA-N
MW242.05 g/mol
LogP2.66
Rot. Bonds1

About 2-acetyl-5-bromo-3-fluorobenzonitrile

2-acetyl-5-bromo-3-fluorobenzonitrile (PubChem CID 171008894) has the molecular formula C9H5BrFNO and a molecular weight of 242.05 g/mol. Its IUPAC name is 2-acetyl-5-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-bromo-3-fluorobenzonitrile
PubChem CID171008894
Molecular FormulaC9H5BrFNO
Molecular Weight242.05 g/mol
Exact Mass240.95
IUPAC Name2-acetyl-5-bromo-3-fluorobenzonitrile
SMILESCC(=O)c1c(F)cc(Br)cc1C#N
InChIInChI=1S/C9H5BrFNO/c1-5(13)9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3
InChIKeyKYRFJIFKPALNKY-UHFFFAOYSA-N
XLogP2.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
2-acetyl-5-amino-3-iodobenzonitrile
CID 171025353
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
2-acetyl-3-ethyl-5-fluorobenzonitrile
CID 131325161
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
5-bromo-3-fluoro-2-nitrobenzonitrile
CID 131028788
(4-bromo-2,6-difluorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 115785405
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
4-bromo-2-cyano-6-formylbenzoic acid
CID 118811654
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-bromo-3-fluorobenzonitrile?
The IUPAC name of 2-acetyl-5-bromo-3-fluorobenzonitrile (CID 171008894) is 2-acetyl-5-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 2-acetyl-5-bromo-3-fluorobenzonitrile?
The canonical SMILES for 2-acetyl-5-bromo-3-fluorobenzonitrile is CC(=O)c1c(F)cc(Br)cc1C#N.
What is the InChIKey of 2-acetyl-5-bromo-3-fluorobenzonitrile?
The InChIKey is KYRFJIFKPALNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO/c1-5(13)9-6(4-12)2-7(10)3-8(9)11/h2-3H,1H3.
What are the key properties of 2-acetyl-5-bromo-3-fluorobenzonitrile?
2-acetyl-5-bromo-3-fluorobenzonitrile has a molecular weight of 242.05 g/mol, XLogP of 2.66, 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-3-fluorobenzonitrile is sourced from PubChem (CID 171008894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).