N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide

C12H14BrF2NO2 — CID 106156307

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14BrF2NO2/c1-18-7-9(4-5-13)16-12(17)10-6-8(14)2-3-11(10)15/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyDLPPUISLERFJJW-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.49
Rot. Bonds6

About N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide

N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide (PubChem CID 106156307) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
PubChem CID106156307
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14BrF2NO2/c1-18-7-9(4-5-13)16-12(17)10-6-8(14)2-3-11(10)15/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyDLPPUISLERFJJW-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

N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
N-(4-bromo-1-methoxybutan-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 114151318
N-(4-bromobutan-2-yl)-2,5-difluorobenzamide
CID 83180348
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(4-amino-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 114150752
N-(4-bromo-1-methoxybutan-2-yl)-3-fluoropyridine-4-carboxamide
CID 106155981
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
N-(5-bromopentan-2-yl)-2,5-difluorobenzamide
CID 114316646
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide (CID 106156307) is N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide is COCC(CCBr)NC(=O)c1cc(F)ccc1F.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
The InChIKey is DLPPUISLERFJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-18-7-9(4-5-13)16-12(17)10-6-8(14)2-3-11(10)15/h2-3,6,9H,4-5,7H2,1H3,(H,16,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-2,5-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-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide is sourced from PubChem (CID 106156307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).