4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide

C12H13Br2F2NO2 — CID 106244885

IUPAC4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13Br2F2NO2/c1-19-6-7(13)2-3-17-12(18)11-9(15)4-8(14)5-10(11)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyPXEMNRNFVDGVSO-UHFFFAOYSA-N
MW401.05 g/mol
LogP3.26
Rot. Bonds6

About 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide

4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide (PubChem CID 106244885) has the molecular formula C12H13Br2F2NO2 and a molecular weight of 401.05 g/mol. Its IUPAC name is 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
PubChem CID106244885
Molecular FormulaC12H13Br2F2NO2
Molecular Weight401.05 g/mol
Exact Mass398.93
IUPAC Name4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13Br2F2NO2/c1-19-6-7(13)2-3-17-12(18)11-9(15)4-8(14)5-10(11)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyPXEMNRNFVDGVSO-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.05
LogP ≤ 53.26
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)-2,6-difluorobenzamide
CID 106244803
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
CID 114163364
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
4-bromo-N-(1-bromo-3-methoxypropan-2-yl)-2,6-difluorobenzamide
CID 114155269
N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
CID 106244762
N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827
N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
CID 106244861
N-(3-bromo-4-methoxybutyl)thiophene-2-carboxamide
CID 106245034
N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
CID 114163322

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
The IUPAC name of 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide (CID 106244885) is 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
The canonical SMILES for 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide is COCC(Br)CCNC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
The InChIKey is PXEMNRNFVDGVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2F2NO2/c1-19-6-7(13)2-3-17-12(18)11-9(15)4-8(14)5-10(11)16/h4-5,7H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide has a molecular weight of 401.05 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide is sourced from PubChem (CID 106244885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).