5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile

C10H7BrFNO — CID 171011077

IUPAC5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
SMILESCc1cc(F)c(C(=O)CBr)cc1C#N
InChIInChI=1S/C10H7BrFNO/c1-6-2-9(12)8(10(14)4-11)3-7(6)5-13/h2-3H,4H2,1H3
InChIKeyOUILXYMKJDVYFK-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.58
Rot. Bonds2

About 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile

5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile (PubChem CID 171011077) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
PubChem CID171011077
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
SMILESCc1cc(F)c(C(=O)CBr)cc1C#N
InChIInChI=1S/C10H7BrFNO/c1-6-2-9(12)8(10(14)4-11)3-7(6)5-13/h2-3H,4H2,1H3
InChIKeyOUILXYMKJDVYFK-UHFFFAOYSA-N
XLogP2.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile 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

5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930
2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
CID 171028172
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
CID 171017471
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile
CID 22959838
5-(2-bromoacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 15098873
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
4-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile?
The IUPAC name of 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile (CID 171011077) is 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile is Cc1cc(F)c(C(=O)CBr)cc1C#N.
What is the InChIKey of 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile?
The InChIKey is OUILXYMKJDVYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c1-6-2-9(12)8(10(14)4-11)3-7(6)5-13/h2-3H,4H2,1H3.
What are the key properties of 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile?
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile has a molecular weight of 256.07 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 171011077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).