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

C8H6BrFN2 — CID 107367816

IUPAC2-amino-5-bromo-3-fluoro-4-methylbenzonitrile
SMILESCc1c(Br)cc(C#N)c(N)c1F
InChIInChI=1S/C8H6BrFN2/c1-4-6(9)2-5(3-11)8(12)7(4)10/h2H,12H2,1H3
InChIKeyRBJHUMBJBQGUJX-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.35
Rot. Bonds

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

2-amino-5-bromo-3-fluoro-4-methylbenzonitrile (PubChem CID 107367816) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-3-fluoro-4-methylbenzonitrile
PubChem CID107367816
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name2-amino-5-bromo-3-fluoro-4-methylbenzonitrile
SMILESCc1c(Br)cc(C#N)c(N)c1F
InChIInChI=1S/C8H6BrFN2/c1-4-6(9)2-5(3-11)8(12)7(4)10/h2H,12H2,1H3
InChIKeyRBJHUMBJBQGUJX-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 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile?
The IUPAC name of 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile (CID 107367816) is 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile?
The canonical SMILES for 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile is Cc1c(Br)cc(C#N)c(N)c1F.
What is the InChIKey of 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile?
The InChIKey is RBJHUMBJBQGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c1-4-6(9)2-5(3-11)8(12)7(4)10/h2H,12H2,1H3.
What are the key properties of 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile?
2-amino-5-bromo-3-fluoro-4-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 2-amino-5-bromo-3-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 107367816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).