4-amino-3-bromo-2-fluoro-5-methylbenzonitrile

C8H6BrFN2 — CID 14621074

IUPAC4-amino-3-bromo-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)c(Br)c1N
InChIInChI=1S/C8H6BrFN2/c1-4-2-5(3-11)7(10)6(9)8(4)12/h2H,12H2,1H3
InChIKeyGLMUOIPIGLUCSK-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.35
Rot. Bonds

About 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile

4-amino-3-bromo-2-fluoro-5-methylbenzonitrile (PubChem CID 14621074) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-bromo-2-fluoro-5-methylbenzonitrile
PubChem CID14621074
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name4-amino-3-bromo-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)c(Br)c1N
InChIInChI=1S/C8H6BrFN2/c1-4-2-5(3-11)7(10)6(9)8(4)12/h2H,12H2,1H3
InChIKeyGLMUOIPIGLUCSK-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile?
The IUPAC name of 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile (CID 14621074) is 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile?
The canonical SMILES for 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile is Cc1cc(C#N)c(F)c(Br)c1N.
What is the InChIKey of 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile?
The InChIKey is GLMUOIPIGLUCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c1-4-2-5(3-11)7(10)6(9)8(4)12/h2H,12H2,1H3.
What are the key properties of 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile?
4-amino-3-bromo-2-fluoro-5-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 4-amino-3-bromo-2-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 14621074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).