N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide

C15H18BrClINO — CID 103212546

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
SMILESCC1CCC(CBr)(NC(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C15H18BrClINO/c1-10-4-6-15(9-16,7-5-10)19-14(20)11-2-3-13(18)12(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyJPIYSSKBYYGZST-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.02
Rot. Bonds3

About N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide (PubChem CID 103212546) has the molecular formula C15H18BrClINO and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
PubChem CID103212546
Molecular FormulaC15H18BrClINO
Molecular Weight470.58 g/mol
Exact Mass468.93
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide
SMILESCC1CCC(CBr)(NC(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C15H18BrClINO/c1-10-4-6-15(9-16,7-5-10)19-14(20)11-2-3-13(18)12(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,20)
InChIKeyJPIYSSKBYYGZST-UHFFFAOYSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[1-(chloromethyl)-3-methylcyclohexyl]-4-iodobenzamide
CID 103212407
3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
CID 107941282
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-chloro-4-fluorobenzamide
CID 114314847
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-methoxy-4-methylbenzamide
CID 114315089
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-methylpyridine-4-carboxamide
CID 106754242
3-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-4-fluorobenzamide
CID 82879015
3-chloro-N-[4-(chloromethyl)oxan-4-yl]-4-iodobenzamide
CID 106300373
4-bromo-N-[1-(bromomethyl)cyclohexyl]-3-chlorobenzamide
CID 113275490
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504
3-chloro-4-iodo-N-(1-methylcyclohexyl)benzamide
CID 103222033
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-difluorobenzamide
CID 114315081
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methylthiophene-3-carboxamide
CID 113275709

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide (CID 103212546) is N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide is CC1CCC(CBr)(NC(=O)c2ccc(I)c(Cl)c2)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide?
The InChIKey is JPIYSSKBYYGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClINO/c1-10-4-6-15(9-16,7-5-10)19-14(20)11-2-3-13(18)12(17)8-11/h2-3,8,10H,4-7,9H2,1H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide has a molecular weight of 470.58 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-3-chloro-4-iodobenzamide is sourced from PubChem (CID 103212546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).