3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide

C13H14Br2ClNO — CID 107974843

IUPAC3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide
SMILESCN(CC1CC(Cl)C1)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H14Br2ClNO/c1-17(7-8-2-12(16)3-8)13(18)9-4-10(14)6-11(15)5-9/h4-6,8,12H,2-3,7H2,1H3
InChIKeyPLWSORVPFSHBAM-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.30
Rot. Bonds3

About 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide

3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide (PubChem CID 107974843) has the molecular formula C13H14Br2ClNO and a molecular weight of 395.52 g/mol. Its IUPAC name is 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide
PubChem CID107974843
Molecular FormulaC13H14Br2ClNO
Molecular Weight395.52 g/mol
Exact Mass392.91
IUPAC Name3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide
SMILESCN(CC1CC(Cl)C1)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H14Br2ClNO/c1-17(7-8-2-12(16)3-8)13(18)9-4-10(14)6-11(15)5-9/h4-6,8,12H,2-3,7H2,1H3
InChIKeyPLWSORVPFSHBAM-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorocyclobutyl)methyl]-N-methylpyridazine-4-carboxamide
CID 104672489
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
2-bromo-4-chloro-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide
CID 114025196
4-bromo-N-[(3-chlorocyclobutyl)methyl]-2-methoxy-N-methylbenzamide
CID 113296210
4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
CID 80672305
3-bromo-5-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 103826926
3-bromo-5-chloro-N-ethyl-N-methylbenzamide
CID 103826781
3,5-dibromo-N-(2-chloropropyl)-N-methylbenzamide
CID 107974799
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
3,5-dibromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylbenzamide
CID 113349801
3-bromo-5-chloro-N-(cyanomethyl)-N-methylbenzamide
CID 103826873
3,5-dibromo-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 103908249

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide?
The IUPAC name of 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide (CID 107974843) is 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide?
The canonical SMILES for 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide is CN(CC1CC(Cl)C1)C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide?
The InChIKey is PLWSORVPFSHBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClNO/c1-17(7-8-2-12(16)3-8)13(18)9-4-10(14)6-11(15)5-9/h4-6,8,12H,2-3,7H2,1H3.
What are the key properties of 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide?
3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide has a molecular weight of 395.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(3-chlorocyclobutyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 107974843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).