3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide

C15H18Br2ClNO — CID 107941282

IUPAC3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
SMILESCC1CCC(CBr)(NC(=O)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C15H18Br2ClNO/c1-10-2-4-15(9-16,5-3-10)19-14(20)11-6-12(17)8-13(18)7-11/h6-8,10H,2-5,9H2,1H3,(H,19,20)
InChIKeyMTWHBOLNBBPLCU-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.18
Rot. Bonds3

About 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide

3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide (PubChem CID 107941282) has the molecular formula C15H18Br2ClNO and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
PubChem CID107941282
Molecular FormulaC15H18Br2ClNO
Molecular Weight423.58 g/mol
Exact Mass420.94
IUPAC Name3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
SMILESCC1CCC(CBr)(NC(=O)c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C15H18Br2ClNO/c1-10-2-4-15(9-16,5-3-10)19-14(20)11-6-12(17)8-13(18)7-11/h6-8,10H,2-5,9H2,1H3,(H,19,20)
InChIKeyMTWHBOLNBBPLCU-UHFFFAOYSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.18
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

N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
CID 103212546
3,5-dibromo-N-[1-(bromomethyl)cyclopentyl]benzamide
CID 107975111
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
CID 114314847
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-methylpyridine-4-carboxamide
CID 106754242
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-difluorobenzamide
CID 114315081
3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527858
5-bromo-N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyridine-3-carboxamide
CID 55081948
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide
CID 114315089
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504
3-bromo-5-chloro-N-cyclopropylbenzamide
CID 110406468
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-5-chlorobenzamide
CID 107941344
3-bromo-5-chloro-N-[(1-cyclopropylcyclopropyl)methyl]benzamide
CID 114096121

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide?
The IUPAC name of 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide (CID 107941282) is 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide?
The canonical SMILES for 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide is CC1CCC(CBr)(NC(=O)c2cc(Cl)cc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide?
The InChIKey is MTWHBOLNBBPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2ClNO/c1-10-2-4-15(9-16,5-3-10)19-14(20)11-6-12(17)8-13(18)7-11/h6-8,10H,2-5,9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide?
3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide has a molecular weight of 423.58 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide is sourced from PubChem (CID 107941282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).