4-bromo-N-(chloromethyl)benzamide

C8H7BrClNO — CID 29079018

IUPAC4-bromo-N-(chloromethyl)benzamide
SMILESO=C(NCCl)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrClNO/c9-7-3-1-6(2-4-7)8(12)11-5-10/h1-4H,5H2,(H,11,12)
InChIKeyFCLVFAWKVPPMTN-UHFFFAOYSA-N
MW248.51 g/mol
LogP2.38
Rot. Bonds2

About 4-bromo-N-(chloromethyl)benzamide

4-bromo-N-(chloromethyl)benzamide (PubChem CID 29079018) has the molecular formula C8H7BrClNO and a molecular weight of 248.51 g/mol. Its IUPAC name is 4-bromo-N-(chloromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(chloromethyl)benzamide
PubChem CID29079018
Molecular FormulaC8H7BrClNO
Molecular Weight248.51 g/mol
Exact Mass246.94
IUPAC Name4-bromo-N-(chloromethyl)benzamide
SMILESO=C(NCCl)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrClNO/c9-7-3-1-6(2-4-7)8(12)11-5-10/h1-4H,5H2,(H,11,12)
InChIKeyFCLVFAWKVPPMTN-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[4-(chloromethyl)phenyl]methyl]benzamide
CID 107233417
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
4-bromo-N-(2-oxopropyl)benzamide
CID 64997331
4-bromo-N-[(dimethylamino)methyl]benzamide
CID 86084577
4-bromo-N-(2,2-difluoroethyl)benzamide
CID 79079579
N-(2-amino-2-methylpropyl)-4-bromobenzamide
CID 81482664
bis[[(4-bromobenzoyl)amino]methoxy]-oxophosphanium
CID 122699134
4-bromo-N-pentylbenzamide
CID 4167913
4-bromo-N-(1-chloro-2-methylpropan-2-yl)benzamide
CID 114295185
4-bromo-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60773800
4-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524562
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(chloromethyl)benzamide?
The IUPAC name of 4-bromo-N-(chloromethyl)benzamide (CID 29079018) is 4-bromo-N-(chloromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(chloromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(chloromethyl)benzamide is O=C(NCCl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(chloromethyl)benzamide?
The InChIKey is FCLVFAWKVPPMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO/c9-7-3-1-6(2-4-7)8(12)11-5-10/h1-4H,5H2,(H,11,12).
What are the key properties of 4-bromo-N-(chloromethyl)benzamide?
4-bromo-N-(chloromethyl)benzamide has a molecular weight of 248.51 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(chloromethyl)benzamide is sourced from PubChem (CID 29079018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).