N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide

C13H16BrF2NO2 — CID 114314541

IUPACN-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide
SMILESCCC(C)(CBr)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-3-13(2,8-14)17-11(18)9-4-6-10(7-5-9)19-12(15)16/h4-7,12H,3,8H2,1-2H3,(H,17,18)
InChIKeyQKBWEFWWQBMRFH-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.58
Rot. Bonds6

About N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide

N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide (PubChem CID 114314541) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide
PubChem CID114314541
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide
SMILESCCC(C)(CBr)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-3-13(2,8-14)17-11(18)9-4-6-10(7-5-9)19-12(15)16/h4-7,12H,3,8H2,1-2H3,(H,17,18)
InChIKeyQKBWEFWWQBMRFH-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.58
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-methylbutan-2-yl)-3,5-dimethoxybenzamide
CID 113275625
N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114314455
N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide
CID 114314436
N-(1-bromo-2-methylpropan-2-yl)-3-(difluoromethoxy)benzamide
CID 114308024
N-(1-hydroxy-2-methylbutan-2-yl)-4-methoxybenzamide
CID 64557752
N-(2-methylbutan-2-yl)-4-propan-2-yloxybenzamide
CID 56920644
N-(1-hydroxy-2-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 64555572
N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
N-(1-bromo-2-methylbutan-2-yl)furan-3-carboxamide
CID 114314292
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114314347
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 9454173

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide (CID 114314541) is N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide is CCC(C)(CBr)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide?
The InChIKey is QKBWEFWWQBMRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-3-13(2,8-14)17-11(18)9-4-6-10(7-5-9)19-12(15)16/h4-7,12H,3,8H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide?
N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide has a molecular weight of 336.18 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 114314541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).