2-bromo-N-(4-bromobutyl)-4-fluorobenzamide

C11H12Br2FNO — CID 106845591

IUPAC2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
SMILESO=C(NCCCCBr)c1ccc(F)cc1Br
InChIInChI=1S/C11H12Br2FNO/c12-5-1-2-6-15-11(16)9-4-3-8(14)7-10(9)13/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyYBIVCGZMBFFZNU-UHFFFAOYSA-N
MW353.03 g/mol
LogP3.49
Rot. Bonds5

About 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide

2-bromo-N-(4-bromobutyl)-4-fluorobenzamide (PubChem CID 106845591) has the molecular formula C11H12Br2FNO and a molecular weight of 353.03 g/mol. Its IUPAC name is 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
PubChem CID106845591
Molecular FormulaC11H12Br2FNO
Molecular Weight353.03 g/mol
Exact Mass350.93
IUPAC Name2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
SMILESO=C(NCCCCBr)c1ccc(F)cc1Br
InChIInChI=1S/C11H12Br2FNO/c12-5-1-2-6-15-11(16)9-4-3-8(14)7-10(9)13/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyYBIVCGZMBFFZNU-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.03
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788
N-(4-bromobutyl)-5-fluoro-2-methylbenzamide
CID 106845986
2-bromo-N-(6-bromohexyl)-4-methylbenzamide
CID 107847962
N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
CID 77036778
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
4-bromo-N-(6-bromohexyl)-2-fluorobenzamide
CID 114008594
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide (CID 106845591) is 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide is O=C(NCCCCBr)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide?
The InChIKey is YBIVCGZMBFFZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2FNO/c12-5-1-2-6-15-11(16)9-4-3-8(14)7-10(9)13/h3-4,7H,1-2,5-6H2,(H,15,16).
What are the key properties of 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide?
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide has a molecular weight of 353.03 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-bromobutyl)-4-fluorobenzamide is sourced from PubChem (CID 106845591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).