3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide

C22H16BrCl2F2NO — CID 146456239

IUPAC3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
SMILESCc1cc(F)cc(F)c1-c1cc(CBr)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H16BrCl2F2NO/c1-12-4-17(26)9-20(27)21(12)15-5-14(10-23)6-16(8-15)22(29)28-11-13-2-3-18(24)19(25)7-13/h2-9H,10-11H2,1H3,(H,28,29)
InChIKeyNIGUFLRJSYHHEL-UHFFFAOYSA-N
MW499.18 g/mol
LogP7.07
Rot. Bonds5

About 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide

3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide (PubChem CID 146456239) has the molecular formula C22H16BrCl2F2NO and a molecular weight of 499.18 g/mol. Its IUPAC name is 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
PubChem CID146456239
Molecular FormulaC22H16BrCl2F2NO
Molecular Weight499.18 g/mol
Exact Mass496.98
IUPAC Name3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
SMILESCc1cc(F)cc(F)c1-c1cc(CBr)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C22H16BrCl2F2NO/c1-12-4-17(26)9-20(27)21(12)15-5-14(10-23)6-16(8-15)22(29)28-11-13-2-3-18(24)19(25)7-13/h2-9H,10-11H2,1H3,(H,28,29)
InChIKeyNIGUFLRJSYHHEL-UHFFFAOYSA-N
XLogP7.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.18
LogP ≤ 57.07
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

3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide
CID 146456107
N-[(4-chloro-3-methylphenyl)methyl]-3-(2,4-difluoro-6-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146457786
4-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146456811
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 146370787
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146371044
4-(bromomethyl)-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146457797
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
2,6-dichloro-4-[(3,4-dichlorophenyl)methylcarbamoyl]benzoic acid
CID 157035965
2-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24948936
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide
CID 114313048

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide?
The IUPAC name of 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide (CID 146456239) is 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide.
What is the SMILES notation for 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide?
The canonical SMILES for 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide is Cc1cc(F)cc(F)c1-c1cc(CBr)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide?
The InChIKey is NIGUFLRJSYHHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2F2NO/c1-12-4-17(26)9-20(27)21(12)15-5-14(10-23)6-16(8-15)22(29)28-11-13-2-3-18(24)19(25)7-13/h2-9H,10-11H2,1H3,(H,28,29).
What are the key properties of 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide?
3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide has a molecular weight of 499.18 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide is sourced from PubChem (CID 146456239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).