N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide

C16H12BrFN2O — CID 114559561

IUPACN-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C16H12BrFN2O/c17-13-7-4-8-14(18)15(13)16(21)20(10-9-19)11-12-5-2-1-3-6-12/h1-8H,10-11H2
InChIKeyVIDKRQDFDLNQHZ-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.75
Rot. Bonds4

About N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide

N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide (PubChem CID 114559561) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
PubChem CID114559561
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC NameN-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
SMILESN#CCN(Cc1ccccc1)C(=O)c1c(F)cccc1Br
InChIInChI=1S/C16H12BrFN2O/c17-13-7-4-8-14(18)15(13)16(21)20(10-9-19)11-12-5-2-1-3-6-12/h1-8H,10-11H2
InChIKeyVIDKRQDFDLNQHZ-UHFFFAOYSA-N
XLogP3.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
CID 80973098
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
2-bromo-N-(2-cyanoethyl)-6-fluoro-N-methylbenzamide
CID 115678772
4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
CID 61041630
N-benzyl-2-bromo-3-cyano-6-fluoro-N-(2-hydroxyethyl)benzamide
CID 70872954
2-bromo-6-fluoro-N,N-bis(prop-2-enyl)benzamide
CID 114559340
2-bromo-6-fluoro-N-(3-phenylpropyl)benzamide
CID 115678122
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
2-bromo-N-ethyl-6-fluoro-N-methylbenzamide
CID 115678344

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide?
The IUPAC name of N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide (CID 114559561) is N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide.
What is the SMILES notation for N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide?
The canonical SMILES for N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide is N#CCN(Cc1ccccc1)C(=O)c1c(F)cccc1Br.
What is the InChIKey of N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide?
The InChIKey is VIDKRQDFDLNQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c17-13-7-4-8-14(18)15(13)16(21)20(10-9-19)11-12-5-2-1-3-6-12/h1-8H,10-11H2.
What are the key properties of N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide?
N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide has a molecular weight of 347.19 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide is sourced from PubChem (CID 114559561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).