N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide

C12H14BrF2NO2 — CID 114151343

IUPACN-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14BrF2NO2/c1-18-7-9(4-5-13)16-12(17)8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyJDTOODXQPBMEJW-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.49
Rot. Bonds6

About N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide

N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide (PubChem CID 114151343) 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)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
PubChem CID114151343
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14BrF2NO2/c1-18-7-9(4-5-13)16-12(17)8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyJDTOODXQPBMEJW-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)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
6-bromo-N-(4-bromo-1-methoxybutan-2-yl)naphthalene-2-carboxamide
CID 106156588
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
CID 106155489
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-methylbenzamide
CID 113264488
N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106156113
4-amino-3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151971

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide (CID 114151343) is N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide is COCC(CCBr)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide?
The InChIKey is JDTOODXQPBMEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-18-7-9(4-5-13)16-12(17)8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-3,4-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)-3,4-difluorobenzamide is sourced from PubChem (CID 114151343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).