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

C12H14BrF2NO2 — CID 106244803

IUPACN-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H14BrF2NO2/c1-18-7-8(13)5-6-16-12(17)11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyDTGSQPIPOBZROX-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.49
Rot. Bonds6

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

N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide (PubChem CID 106244803) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
PubChem CID106244803
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC NameN-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
SMILESCOCC(Br)CCNC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H14BrF2NO2/c1-18-7-8(13)5-6-16-12(17)11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H,16,17)
InChIKeyDTGSQPIPOBZROX-UHFFFAOYSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.49
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

4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244885
N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide
CID 106245322
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
CID 114163364
N-(3-bromo-4-methoxybutyl)thiophene-2-carboxamide
CID 106245034
N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
CID 114163322
N-(3-bromo-4-methoxybutyl)-2-ethoxybenzamide
CID 106245092
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
N-(4-bromopentyl)-2,6-difluorobenzamide
CID 106130576
N-(3-bromo-4-methoxybutyl)quinoxaline-5-carboxamide
CID 106245167
2,6-difluoro-N-(3-hydroxypentyl)benzamide
CID 115703804

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide (CID 106244803) is N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide is COCC(Br)CCNC(=O)c1c(F)cccc1F.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
The InChIKey is DTGSQPIPOBZROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-18-7-8(13)5-6-16-12(17)11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H,16,17).
What are the key properties of N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide?
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide has a molecular weight of 322.15 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide is sourced from PubChem (CID 106244803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).