3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide

C13H16Cl2INO — CID 106354755

IUPAC3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H16Cl2INO/c1-8(2)12(5-6-14)17-13(18)9-3-4-11(16)10(15)7-9/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyORQXIWJHEVQFEX-UHFFFAOYSA-N
MW400.09 g/mol
LogP4.33
Rot. Bonds5

About 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide

3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide (PubChem CID 106354755) has the molecular formula C13H16Cl2INO and a molecular weight of 400.09 g/mol. Its IUPAC name is 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
PubChem CID106354755
Molecular FormulaC13H16Cl2INO
Molecular Weight400.09 g/mol
Exact Mass398.97
IUPAC Name3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H16Cl2INO/c1-8(2)12(5-6-14)17-13(18)9-3-4-11(16)10(15)7-9/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyORQXIWJHEVQFEX-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 54.33
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-ethoxy-3-methylbutan-2-yl)-4-iodobenzamide
CID 114113915
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydroxybenzamide
CID 106354668
N-(1-chloro-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 114177722
3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide
CID 103212434
3-chloro-N-(1-chlorobutan-2-yl)-4-iodobenzamide
CID 103212326
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
N-(1-chloro-4-methylpentan-3-yl)quinoxaline-6-carboxamide
CID 106354926
N-(1-chloro-4-methylpentan-3-yl)-4-ethylbenzamide
CID 114177682
N-(1-chloro-4-methylpentan-3-yl)-5-iodothiophene-3-carboxamide
CID 106354884
methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate
CID 113251860
3-bromo-N-(1-chloro-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106354988
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-5-methylbenzamide
CID 106355004

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide?
The IUPAC name of 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide (CID 106354755) is 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide.
What is the SMILES notation for 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide?
The canonical SMILES for 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide is CC(C)C(CCCl)NC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide?
The InChIKey is ORQXIWJHEVQFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2INO/c1-8(2)12(5-6-14)17-13(18)9-3-4-11(16)10(15)7-9/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide?
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide has a molecular weight of 400.09 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide is sourced from PubChem (CID 106354755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).