N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide

C12H13BrF3NO2 — CID 116629348

IUPACN-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide
SMILESCC(C)(CBr)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,7-13)17-10(18)8-3-5-9(6-4-8)19-12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyCGTMRTLSBUDVES-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.49
Rot. Bonds4

About N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide

N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 116629348) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide
PubChem CID116629348
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide
SMILESCC(C)(CBr)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,7-13)17-10(18)8-3-5-9(6-4-8)19-12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyCGTMRTLSBUDVES-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.49
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-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
N-(1-hydroxy-2-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 64555572
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
N-[3,7-dimethyl-7-[[4-(trifluoromethoxy)benzoyl]amino]octyl]-4-(trifluoromethoxy)benzamide
CID 21452984
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
CID 59303798
CID 59303798
4-(trifluoromethoxy)-N-[8-[[4-(trifluoromethoxy)benzoyl]amino]nonan-2-yl]benzamide
CID 21452885
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079
N-(1-bromo-2-methylpropan-2-yl)-3-(difluoromethoxy)benzamide
CID 114308024
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide (CID 116629348) is N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide is CC(C)(CBr)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is CGTMRTLSBUDVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-11(2,7-13)17-10(18)8-3-5-9(6-4-8)19-12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide?
N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 340.14 g/mol, XLogP of 3.49, 4 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)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 116629348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).