2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide

C12H12Br3NO — CID 107941451

IUPAC2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide
SMILESO=C(NC1(CBr)CCC1)c1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br3NO/c13-7-12(4-1-5-12)16-11(17)9-3-2-8(14)6-10(9)15/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyFLJMEMLYWQOZKG-UHFFFAOYSA-N
MW425.95 g/mol
LogP4.26
Rot. Bonds3

About 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide

2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide (PubChem CID 107941451) has the molecular formula C12H12Br3NO and a molecular weight of 425.95 g/mol. Its IUPAC name is 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide.

Molecular Properties

Compound Name2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide
PubChem CID107941451
Molecular FormulaC12H12Br3NO
Molecular Weight425.95 g/mol
Exact Mass422.85
IUPAC Name2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide
SMILESO=C(NC1(CBr)CCC1)c1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br3NO/c13-7-12(4-1-5-12)16-11(17)9-3-2-8(14)6-10(9)15/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyFLJMEMLYWQOZKG-UHFFFAOYSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 113356722
4-bromo-N-[1-(bromomethyl)cyclohexyl]-2-chlorobenzamide
CID 113275517
2,4-dibromo-N-(1-methylcyclobutyl)benzamide
CID 103883316
5-bromo-N-[1-(bromomethyl)cyclopropyl]-2-hydroxybenzamide
CID 107730507
4-bromo-N-[1-(bromomethyl)cyclobutyl]thiophene-3-carboxamide
CID 164647494
2,4-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107941343
2-[1-[(2,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114368164
N-[1-(bromomethyl)cyclobutyl]-2-fluoro-4-hydroxybenzamide
CID 107677747
3,5-dibromo-N-[1-(bromomethyl)cyclopentyl]benzamide
CID 107975111
N-[1-(bromomethyl)cyclopentyl]-2,4-dimethylbenzamide
CID 114311355
2-[1-[(4-bromo-2-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79849405
4-bromo-N-[1-(chloromethyl)cyclopentyl]-2-hydroxybenzamide
CID 113272413

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide?
The IUPAC name of 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide (CID 107941451) is 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide.
What is the SMILES notation for 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide?
The canonical SMILES for 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide is O=C(NC1(CBr)CCC1)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide?
The InChIKey is FLJMEMLYWQOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br3NO/c13-7-12(4-1-5-12)16-11(17)9-3-2-8(14)6-10(9)15/h2-3,6H,1,4-5,7H2,(H,16,17).
What are the key properties of 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide?
2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide has a molecular weight of 425.95 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[1-(bromomethyl)cyclobutyl]benzamide is sourced from PubChem (CID 107941451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).