2-Boranyl-4-chloro-phenylamine

C6H5BClN — CID 86625981

IUPAC—
SMILES[B]c1cc(Cl)ccc1N
InChIInChI=1S/C6H5BClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
InChIKeyFBPSWYJEUMUFKS-UHFFFAOYSA-N
MW137.38 g/mol
LogP0.72
Rot. Bonds

About 2-Boranyl-4-chloro-phenylamine

2-Boranyl-4-chloro-phenylamine (PubChem CID 86625981) has the molecular formula C6H5BClN and a molecular weight of 137.38 g/mol.

Molecular Properties

Compound Name2-Boranyl-4-chloro-phenylamine
PubChem CID86625981
Molecular FormulaC6H5BClN
Molecular Weight137.38 g/mol
Exact Mass137.02
IUPAC Name—
SMILES[B]c1cc(Cl)ccc1N
InChIInChI=1S/C6H5BClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
InChIKeyFBPSWYJEUMUFKS-UHFFFAOYSA-N
XLogP0.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.38
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-Boranyl-4-chloro-phenylamine?
The IUPAC name of 2-Boranyl-4-chloro-phenylamine (CID 86625981) is not available.
What is the SMILES notation for 2-Boranyl-4-chloro-phenylamine?
The canonical SMILES for 2-Boranyl-4-chloro-phenylamine is [B]c1cc(Cl)ccc1N.
What is the InChIKey of 2-Boranyl-4-chloro-phenylamine?
The InChIKey is FBPSWYJEUMUFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2.
What are the key properties of 2-Boranyl-4-chloro-phenylamine?
2-Boranyl-4-chloro-phenylamine has a molecular weight of 137.38 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Boranyl-4-chloro-phenylamine is sourced from PubChem (CID 86625981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).