4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide

C12H14Br3NO2 — CID 114010991

IUPAC4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Br)cc1O
InChIInChI=1S/C12H14Br3NO2/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)
InChIKeyVSFWPWNMGVMEEC-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.82
Rot. Bonds5

About 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide

4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide (PubChem CID 114010991) has the molecular formula C12H14Br3NO2 and a molecular weight of 443.96 g/mol. Its IUPAC name is 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
PubChem CID114010991
Molecular FormulaC12H14Br3NO2
Molecular Weight443.96 g/mol
Exact Mass440.86
IUPAC Name4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Br)cc1O
InChIInChI=1S/C12H14Br3NO2/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)
InChIKeyVSFWPWNMGVMEEC-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.82
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-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
CID 107868120
5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
5-bromo-N-(1-bromo-2-methylbutan-2-yl)-2-hydroxybenzamide
CID 107730428
4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
CID 107865880
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-hydroxybenzamide
CID 107867828
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
CID 114315265
5-bromo-2-hydroxy-N-(3-methylpentan-3-yl)benzamide
CID 113235186
4-bromo-N-butan-2-yl-2-hydroxybenzamide
CID 47435868
5-bromo-N-(1-bromo-2-methylpropan-2-yl)-2-hydroxybenzamide
CID 107730406

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide?
The IUPAC name of 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide (CID 114010991) is 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(Br)cc1O.
What is the InChIKey of 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide?
The InChIKey is VSFWPWNMGVMEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NO2/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-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide?
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide has a molecular weight of 443.96 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 114010991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).