4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide

C17H17ClINO — CID 107640588

IUPAC4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2I)cc1
InChIInChI=1S/C17H17ClINO/c1-17(2,3)12-6-4-11(5-7-12)16(21)20-15-9-8-13(18)10-14(15)19/h4-10H,1-3H3,(H,20,21)
InChIKeyLHFFTTNHJYIPAH-UHFFFAOYSA-N
MW413.69 g/mol
LogP5.49
Rot. Bonds2

About 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide

4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide (PubChem CID 107640588) has the molecular formula C17H17ClINO and a molecular weight of 413.69 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
PubChem CID107640588
Molecular FormulaC17H17ClINO
Molecular Weight413.69 g/mol
Exact Mass413.00
IUPAC Name4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2I)cc1
InChIInChI=1S/C17H17ClINO/c1-17(2,3)12-6-4-11(5-7-12)16(21)20-15-9-8-13(18)10-14(15)19/h4-10H,1-3H3,(H,20,21)
InChIKeyLHFFTTNHJYIPAH-UHFFFAOYSA-N
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
N-(2-amino-4-chlorophenyl)-4-tert-butylbenzamide
CID 16777469
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)benzamide
CID 107625383
2-bromo-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107624939
N-(4-chloro-2-iodophenyl)-4-hydrazinyl-3-methylbenzamide
CID 107632237
2-amino-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107625511
N-(4-chloro-2-iodophenyl)-2-methoxy-2-methylpropanamide
CID 103766777
4-bromo-N-(4-chloro-2-iodophenyl)-3-fluorobenzamide
CID 107626139
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
5-chloro-N-(4-chloro-2-iodophenyl)-2-iodobenzamide
CID 114030741
3-bromo-N-(4-chloro-2-iodophenyl)benzamide
CID 107626124
N-(4-chloro-2-iodophenyl)-2,4-dimethylbenzamide
CID 113257834

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide (CID 107640588) is 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2I)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide?
The InChIKey is LHFFTTNHJYIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO/c1-17(2,3)12-6-4-11(5-7-12)16(21)20-15-9-8-13(18)10-14(15)19/h4-10H,1-3H3,(H,20,21).
What are the key properties of 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide?
4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide has a molecular weight of 413.69 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide is sourced from PubChem (CID 107640588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).