3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide

C15H18BrCl2NO — CID 107994133

IUPAC3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(CCl)CCCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H18BrCl2NO/c16-12-8-11(4-5-13(12)18)14(20)19-10-15(9-17)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyWOLGOXNWEDPFOC-UHFFFAOYSA-N
MW379.13 g/mol
LogP5.02
Rot. Bonds4

About 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide

3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide (PubChem CID 107994133) has the molecular formula C15H18BrCl2NO and a molecular weight of 379.13 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
PubChem CID107994133
Molecular FormulaC15H18BrCl2NO
Molecular Weight379.13 g/mol
Exact Mass376.99
IUPAC Name3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(CCl)CCCCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H18BrCl2NO/c16-12-8-11(4-5-13(12)18)14(20)19-10-15(9-17)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)
InChIKeyWOLGOXNWEDPFOC-UHFFFAOYSA-N
XLogP5.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.13
LogP ≤ 55.02
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

4-bromo-3-chloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 113294779
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
3-bromo-4-chloro-N-[(1-methylcyclohexyl)methyl]benzamide
CID 114094949
3-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 103842937
3-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]-4-iodobenzamide
CID 103212632
4-bromo-N-[[1-(chloromethyl)cyclopentyl]methyl]-3-methylbenzamide
CID 113397023
3-bromo-4-chloro-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]benzamide
CID 110631720
3-bromo-4-chloro-N-(1-methylcyclohexyl)benzamide
CID 107999496
3,5-dibromo-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 107975178
4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115455941
3-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzamide
CID 115701184
N-[[1-(chloromethyl)cyclopentyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 115363867

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide?
The IUPAC name of 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide (CID 107994133) is 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide is O=C(NCC1(CCl)CCCCC1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide?
The InChIKey is WOLGOXNWEDPFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrCl2NO/c16-12-8-11(4-5-13(12)18)14(20)19-10-15(9-17)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9-10H2,(H,19,20).
What are the key properties of 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide?
3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide has a molecular weight of 379.13 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 107994133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).