6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile

C9H6BrFN2O — CID 171011105

IUPAC6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
SMILESN#Cc1c(N)ccc(F)c1C(=O)CBr
InChIInChI=1S/C9H6BrFN2O/c10-3-8(14)9-5(4-12)7(13)2-1-6(9)11/h1-2H,3,13H2
InChIKeyZJKMVMSVNOXGTM-UHFFFAOYSA-N
MW257.06 g/mol
LogP1.86
Rot. Bonds2

About 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile

6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile (PubChem CID 171011105) has the molecular formula C9H6BrFN2O and a molecular weight of 257.06 g/mol. Its IUPAC name is 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
PubChem CID171011105
Molecular FormulaC9H6BrFN2O
Molecular Weight257.06 g/mol
Exact Mass255.96
IUPAC Name6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
SMILESN#Cc1c(N)ccc(F)c1C(=O)CBr
InChIInChI=1S/C9H6BrFN2O/c10-3-8(14)9-5(4-12)7(13)2-1-6(9)11/h1-2H,3,13H2
InChIKeyZJKMVMSVNOXGTM-UHFFFAOYSA-N
XLogP1.86
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile 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

6-amino-2-(2-bromoacetyl)-3-chlorobenzonitrile
CID 171018913
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
6-amino-2-cyano-3-fluorobenzoic acid
CID 171011234
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
2-bromo-1-(2-bromo-6-fluoro-3-hydroxyphenyl)ethanone
CID 130981592
6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
CID 171020748
2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896
2-amino-6-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171012382
2-bromo-1-(2-bromo-3-chloro-6-fluorophenyl)ethanone
CID 122235406

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile?
The IUPAC name of 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile (CID 171011105) is 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile.
What is the SMILES notation for 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile?
The canonical SMILES for 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile is N#Cc1c(N)ccc(F)c1C(=O)CBr.
What is the InChIKey of 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile?
The InChIKey is ZJKMVMSVNOXGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O/c10-3-8(14)9-5(4-12)7(13)2-1-6(9)11/h1-2H,3,13H2.
What are the key properties of 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile?
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile has a molecular weight of 257.06 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile is sourced from PubChem (CID 171011105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).