6-amino-3-bromo-4-fluoro-2-methylbenzonitrile

C8H6BrFN2 — CID 54107179

IUPAC6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
SMILESCc1c(Br)c(F)cc(N)c1C#N
InChIInChI=1S/C8H6BrFN2/c1-4-5(3-11)7(12)2-6(10)8(4)9/h2H,12H2,1H3
InChIKeyNEOIVFBQKFUNBX-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.35
Rot. Bonds

About 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile

6-amino-3-bromo-4-fluoro-2-methylbenzonitrile (PubChem CID 54107179) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
PubChem CID54107179
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
SMILESCc1c(Br)c(F)cc(N)c1C#N
InChIInChI=1S/C8H6BrFN2/c1-4-5(3-11)7(12)2-6(10)8(4)9/h2H,12H2,1H3
InChIKeyNEOIVFBQKFUNBX-UHFFFAOYSA-N
XLogP2.35
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-amino-3-bromo-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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile?
The IUPAC name of 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile (CID 54107179) is 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile?
The canonical SMILES for 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile is Cc1c(Br)c(F)cc(N)c1C#N.
What is the InChIKey of 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile?
The InChIKey is NEOIVFBQKFUNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c1-4-5(3-11)7(12)2-6(10)8(4)9/h2H,12H2,1H3.
What are the key properties of 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile?
6-amino-3-bromo-4-fluoro-2-methylbenzonitrile has a molecular weight of 229.05 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-bromo-4-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 54107179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).