4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide

C12H14Cl3NO2 — CID 107867828

IUPAC4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C12H14Cl3NO2/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(15)5-10(9)17/h3-5,17H,2,6-7H2,1H3,(H,16,18)
InChIKeyIZGXEHJYFQVCOM-UHFFFAOYSA-N
MW310.61 g/mol
LogP3.40
Rot. Bonds5

About 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide

4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide (PubChem CID 107867828) has the molecular formula C12H14Cl3NO2 and a molecular weight of 310.61 g/mol. Its IUPAC name is 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
PubChem CID107867828
Molecular FormulaC12H14Cl3NO2
Molecular Weight310.61 g/mol
Exact Mass309.01
IUPAC Name4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Cl)cc1O
InChIInChI=1S/C12H14Cl3NO2/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(15)5-10(9)17/h3-5,17H,2,6-7H2,1H3,(H,16,18)
InChIKeyIZGXEHJYFQVCOM-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
5-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-iodobenzamide
CID 114029764
4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]-2-hydroxybenzamide
CID 106253885
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
4-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-hydroxybenzamide
CID 115364597
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,3-difluorobenzamide
CID 114010884
4-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 62041969
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide?
The IUPAC name of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide (CID 107867828) is 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide is CCC(CCl)(CCl)NC(=O)c1ccc(Cl)cc1O.
What is the InChIKey of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide?
The InChIKey is IZGXEHJYFQVCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO2/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(15)5-10(9)17/h3-5,17H,2,6-7H2,1H3,(H,16,18).
What are the key properties of 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide?
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide has a molecular weight of 310.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 107867828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).