2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide

C12H14Br2FNO2 — CID 114163364

IUPAC2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H14Br2FNO2/c1-18-7-8(13)4-5-16-12(17)10-6-9(15)2-3-11(10)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyLZRIVBUPCPAEQB-UHFFFAOYSA-N
MW383.06 g/mol
LogP3.12
Rot. Bonds6

About 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide

2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide (PubChem CID 114163364) has the molecular formula C12H14Br2FNO2 and a molecular weight of 383.06 g/mol. Its IUPAC name is 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
PubChem CID114163364
Molecular FormulaC12H14Br2FNO2
Molecular Weight383.06 g/mol
Exact Mass380.94
IUPAC Name2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H14Br2FNO2/c1-18-7-8(13)4-5-16-12(17)10-6-9(15)2-3-11(10)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyLZRIVBUPCPAEQB-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.06
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
N-(2-bromo-3-methoxypropyl)-2,5-difluorobenzamide
CID 114310126
4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244885
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
N-(3-amino-4-methoxybutyl)-2,5-difluorobenzamide
CID 114163031
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzamide
CID 18160843
2-bromo-N-(3-hydroxy-4-methoxybutyl)-5-sulfanylbenzamide
CID 114163862

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide (CID 114163364) is 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide is COCC(Br)CCNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide?
The InChIKey is LZRIVBUPCPAEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2FNO2/c1-18-7-8(13)4-5-16-12(17)10-6-9(15)2-3-11(10)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide?
2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide has a molecular weight of 383.06 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide is sourced from PubChem (CID 114163364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).