3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide

C15H12Br2ClNO — CID 43333549

IUPAC3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide
SMILESCc1cc(Br)c(NC(=O)c2cccc(CCl)c2)c(Br)c1
InChIInChI=1S/C15H12Br2ClNO/c1-9-5-12(16)14(13(17)6-9)19-15(20)11-4-2-3-10(7-11)8-18/h2-7H,8H2,1H3,(H,19,20)
InChIKeyUGLJQQYRVDUUBL-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.51
Rot. Bonds3

About 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide

3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide (PubChem CID 43333549) has the molecular formula C15H12Br2ClNO and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide
PubChem CID43333549
Molecular FormulaC15H12Br2ClNO
Molecular Weight417.53 g/mol
Exact Mass414.90
IUPAC Name3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide
SMILESCc1cc(Br)c(NC(=O)c2cccc(CCl)c2)c(Br)c1
InChIInChI=1S/C15H12Br2ClNO/c1-9-5-12(16)14(13(17)6-9)19-15(20)11-4-2-3-10(7-11)8-18/h2-7H,8H2,1H3,(H,19,20)
InChIKeyUGLJQQYRVDUUBL-UHFFFAOYSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.51
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-(4-bromo-3,5-dimethylphenyl)-3-(chloromethyl)benzamide
CID 107573025
3-(chloromethyl)-N-(2,4,6-trichlorophenyl)benzamide
CID 43333552
3-(chloromethyl)-N-(4-methylthiophen-2-yl)benzamide
CID 151471059
N-(4-bromo-3-chlorophenyl)-3-(chloromethyl)benzamide
CID 107619419
3-(chloromethyl)-N-(2,6-dichloro-4-fluorophenyl)benzamide
CID 83078751
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
N-(2-bromo-3-chlorophenyl)-3-(chloromethyl)benzamide
CID 103478723
3-chloro-N-(2,6-dibromo-4-methylphenyl)-4-hydroxybenzamide
CID 28881639
3-(chloromethyl)-N-(4-hydroxyphenyl)benzamide
CID 43477757
3-(chloromethyl)-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 43156305
N-[2-(4-bromophenyl)propan-2-yl]-3-(chloromethyl)benzamide
CID 43696309
N-(2,6-dibromo-4-methylphenyl)-4-iodobenzamide
CID 60629541

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide (CID 43333549) is 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide is Cc1cc(Br)c(NC(=O)c2cccc(CCl)c2)c(Br)c1.
What is the InChIKey of 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide?
The InChIKey is UGLJQQYRVDUUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClNO/c1-9-5-12(16)14(13(17)6-9)19-15(20)11-4-2-3-10(7-11)8-18/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide?
3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide has a molecular weight of 417.53 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2,6-dibromo-4-methylphenyl)benzamide is sourced from PubChem (CID 43333549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).