N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide

C13H16BrF2NO — CID 106355065

IUPACN-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H16BrF2NO/c1-8(2)12(3-4-14)17-13(18)9-5-10(15)7-11(16)6-9/h5-8,12H,3-4H2,1-2H3,(H,17,18)
InChIKeyOBQLIXBMPZWATJ-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.50
Rot. Bonds5

About N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide

N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide (PubChem CID 106355065) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
PubChem CID106355065
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC NameN-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H16BrF2NO/c1-8(2)12(3-4-14)17-13(18)9-5-10(15)7-11(16)6-9/h5-8,12H,3-4H2,1-2H3,(H,17,18)
InChIKeyOBQLIXBMPZWATJ-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide 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

3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide
CID 114177786
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559
N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 106355347
3-bromo-5-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79246230
N-(1-bromo-4-methylpentan-3-yl)pyrimidine-5-carboxamide
CID 106355183
3,5-difluoro-N-(3-methylbutan-2-yl)benzamide
CID 78795162
3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide
CID 107859792
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
CID 114315995
N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide
CID 83180651
N-(1-bromo-3-methylbutan-2-yl)-5-fluoropyridine-3-carboxamide
CID 104786627

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide?
The IUPAC name of N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide (CID 106355065) is N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide is CC(C)C(CCBr)NC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide?
The InChIKey is OBQLIXBMPZWATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-8(2)12(3-4-14)17-13(18)9-5-10(15)7-11(16)6-9/h5-8,12H,3-4H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide?
N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide has a molecular weight of 320.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide is sourced from PubChem (CID 106355065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).