5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide

C12H13Cl3INO — CID 114029764

IUPAC5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C12H13Cl3INO/c1-2-12(6-13,7-14)17-11(18)9-5-8(15)3-4-10(9)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyNLAVEFGGWIYEHI-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.30
Rot. Bonds5

About 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide

5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide (PubChem CID 114029764) has the molecular formula C12H13Cl3INO and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide.

Molecular Properties

Compound Name5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
PubChem CID114029764
Molecular FormulaC12H13Cl3INO
Molecular Weight420.51 g/mol
Exact Mass418.91
IUPAC Name5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C12H13Cl3INO/c1-2-12(6-13,7-14)17-11(18)9-5-8(15)3-4-10(9)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyNLAVEFGGWIYEHI-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.30
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

4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid
CID 103790574
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
5-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-2-iodobenzamide
CID 62522095
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
methyl 2-[(5-chloro-2-iodobenzoyl)amino]acetate
CID 47190528
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide?
The IUPAC name of 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide (CID 114029764) is 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide.
What is the SMILES notation for 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide?
The canonical SMILES for 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide is CCC(CCl)(CCl)NC(=O)c1cc(Cl)ccc1I.
What is the InChIKey of 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide?
The InChIKey is NLAVEFGGWIYEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3INO/c1-2-12(6-13,7-14)17-11(18)9-5-8(15)3-4-10(9)16/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide?
5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide has a molecular weight of 420.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide is sourced from PubChem (CID 114029764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).