N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide

C13H14BrF4NO — CID 114314492

IUPACN-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCCC(C)(CBr)NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14BrF4NO/c1-3-12(2,7-14)19-11(20)8-4-5-10(15)9(6-8)13(16,17)18/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyNXPXAFVKPUBEQY-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.14
Rot. Bonds4

About N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide

N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 114314492) has the molecular formula C13H14BrF4NO and a molecular weight of 356.16 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID114314492
Molecular FormulaC13H14BrF4NO
Molecular Weight356.16 g/mol
Exact Mass355.02
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
SMILESCCC(C)(CBr)NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14BrF4NO/c1-3-12(2,7-14)19-11(20)8-4-5-10(15)9(6-8)13(16,17)18/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyNXPXAFVKPUBEQY-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-bromo-2-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114314455
N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114314327
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 103895529
N-(1-amino-2-methylpropan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide;hydrochloride
CID 119524337
3,4-difluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 113356518
N-(1-bromo-2-methylbutan-2-yl)-3,4-diethoxybenzamide
CID 114314436
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
N-(1-bromo-2-methylbutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114314575
N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114314347
N-(1-amino-2-cyclopropylpropan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 81486981
N-(1-bromo-2-methylbutan-2-yl)-4-(difluoromethoxy)benzamide
CID 114314541

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide (CID 114314492) is N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide is CCC(C)(CBr)NC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is NXPXAFVKPUBEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF4NO/c1-3-12(2,7-14)19-11(20)8-4-5-10(15)9(6-8)13(16,17)18/h4-6H,3,7H2,1-2H3,(H,19,20).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide?
N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 356.16 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 114314492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).