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

C12H14BrCl2NO — CID 107867592

IUPAC4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrCl2NO/c1-2-12(7-14,8-15)16-11(17)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyNBXUNQFVNVULBC-UHFFFAOYSA-N
MW339.06 g/mol
LogP3.81
Rot. Bonds5

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

4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide (PubChem CID 107867592) has the molecular formula C12H14BrCl2NO and a molecular weight of 339.06 g/mol. Its IUPAC name is 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
PubChem CID107867592
Molecular FormulaC12H14BrCl2NO
Molecular Weight339.06 g/mol
Exact Mass336.96
IUPAC Name4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
SMILESCCC(CCl)(CCl)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrCl2NO/c1-2-12(7-14,8-15)16-11(17)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyNBXUNQFVNVULBC-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.06
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
CID 107867677
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
4-bromo-N-(1-chloro-2-methylpropan-2-yl)benzamide
CID 114295185
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 107867621
N-[3-(chloromethyl)pentan-3-yl]-4-cyanobenzamide
CID 113273279
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-methylpyridine-3-carboxamide
CID 107867635
N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide
CID 114304633
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
CID 107868413
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide
CID 107966069
3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide
CID 107867481
2-bromo-N-[3-(chloromethyl)pentan-3-yl]furan-3-carboxamide
CID 106856134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide (CID 107867592) is 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide is CCC(CCl)(CCl)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide?
The InChIKey is NBXUNQFVNVULBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO/c1-2-12(7-14,8-15)16-11(17)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide?
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide has a molecular weight of 339.06 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide is sourced from PubChem (CID 107867592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).