3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide

C12H14Cl2INO — CID 103212434

IUPAC3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide
SMILESCC(CCCl)CNC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14Cl2INO/c1-8(4-5-13)7-16-12(17)9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyMKBVXQSWEFPNST-UHFFFAOYSA-N
MW386.06 g/mol
LogP3.94
Rot. Bonds5

About 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide

3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide (PubChem CID 103212434) has the molecular formula C12H14Cl2INO and a molecular weight of 386.06 g/mol. Its IUPAC name is 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide.

Molecular Properties

Compound Name3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide
PubChem CID103212434
Molecular FormulaC12H14Cl2INO
Molecular Weight386.06 g/mol
Exact Mass384.95
IUPAC Name3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide
SMILESCC(CCCl)CNC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H14Cl2INO/c1-8(4-5-13)7-16-12(17)9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyMKBVXQSWEFPNST-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.06
LogP ≤ 53.94
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-(4-chloro-2-methylbutyl)-4-hydroxybenzamide
CID 114306044
3-chloro-N-[(2R)-2-hydroxypropyl]-4-iodobenzamide
CID 103884729
N-(2-aminobutyl)-3-chloro-4-iodobenzamide
CID 103209439
3-chloro-4-iodo-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829252
N-(4-chloro-2-methylbutyl)-3-iodobenzamide
CID 114306257
3-chloro-N-(2,2-difluoroethyl)-4-iodobenzamide
CID 103737133
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
CID 106354755
3-chloro-N-(3-hydroxybutyl)-4-iodobenzamide
CID 103736317
3-chloro-N-(2-hydroxybutyl)-4-iodobenzamide
CID 103209174
3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
CID 114306190
3-chloro-N-(3,3-difluoro-2-hydroxypropyl)-4-iodobenzamide
CID 103770165
N-(4-chloro-2-methylbutyl)-2-methylpyridine-4-carboxamide
CID 106754217

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide?
The IUPAC name of 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide (CID 103212434) is 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide.
What is the SMILES notation for 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide?
The canonical SMILES for 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide is CC(CCCl)CNC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide?
The InChIKey is MKBVXQSWEFPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2INO/c1-8(4-5-13)7-16-12(17)9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide?
3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide has a molecular weight of 386.06 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chloro-2-methylbutyl)-4-iodobenzamide is sourced from PubChem (CID 103212434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).