1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide

C14H15BrFN3O — CID 22236076

IUPAC1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide
SMILESN#CCNC(=O)C1CCCCN1c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFN3O/c15-10-4-5-11(16)13(9-10)19-8-2-1-3-12(19)14(20)18-7-6-17/h4-5,9,12H,1-3,7-8H2,(H,18,20)
InChIKeyJYCRGLMMRGXOSF-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.59
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide

1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide (PubChem CID 22236076) has the molecular formula C14H15BrFN3O and a molecular weight of 340.20 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide
PubChem CID22236076
Molecular FormulaC14H15BrFN3O
Molecular Weight340.20 g/mol
Exact Mass339.04
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide
SMILESN#CCNC(=O)C1CCCCN1c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFN3O/c15-10-4-5-11(16)13(9-10)19-8-2-1-3-12(19)14(20)18-7-6-17/h4-5,9,12H,1-3,7-8H2,(H,18,20)
InChIKeyJYCRGLMMRGXOSF-UHFFFAOYSA-N
XLogP2.59
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide 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 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide (CID 22236076) is 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide is N#CCNC(=O)C1CCCCN1c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide?
The InChIKey is JYCRGLMMRGXOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O/c15-10-4-5-11(16)13(9-10)19-8-2-1-3-12(19)14(20)18-7-6-17/h4-5,9,12H,1-3,7-8H2,(H,18,20).
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide?
1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide has a molecular weight of 340.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-(cyanomethyl)piperidine-2-carboxamide is sourced from PubChem (CID 22236076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).