N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide

C12H14BrF2NO2 — CID 113274119

IUPACN-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide
SMILESCC(C)(CBr)NC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C12H14BrF2NO2/c1-12(2,7-13)16-10(17)8-5-3-4-6-9(8)18-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyMDCABBRAIAZILJ-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.19
Rot. Bonds5

About N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide

N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide (PubChem CID 113274119) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide
PubChem CID113274119
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide
SMILESCC(C)(CBr)NC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C12H14BrF2NO2/c1-12(2,7-13)16-10(17)8-5-3-4-6-9(8)18-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17)
InChIKeyMDCABBRAIAZILJ-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.19
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-(1-amino-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide
CID 63193542
N-(1-bromo-2-methylpropan-2-yl)-2-methoxybenzamide
CID 114308173
2-(difluoromethoxy)-N-methylbenzamide;ethane
CID 155585824
N-(2-cyanobutan-2-yl)-2-(difluoromethoxy)benzamide
CID 61119977
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
N-(2-amino-2-methylpropyl)-2-(difluoromethoxy)benzamide
CID 81482649
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(difluoromethoxy)benzamide
CID 115309796
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(difluoromethoxy)benzamide
CID 39963779
N-(1-bromo-2-methylpropan-2-yl)-3-(difluoromethoxy)benzamide
CID 114308024
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909
N-(4-bromobutyl)-2-(difluoromethoxy)benzamide
CID 106845934
2-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418621

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide (CID 113274119) is N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide is CC(C)(CBr)NC(=O)c1ccccc1OC(F)F.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide?
The InChIKey is MDCABBRAIAZILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-12(2,7-13)16-10(17)8-5-3-4-6-9(8)18-11(14)15/h3-6,11H,7H2,1-2H3,(H,16,17).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide?
N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide has a molecular weight of 322.15 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethoxy)benzamide is sourced from PubChem (CID 113274119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).