3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide

C13H16Br2FNO — CID 114177786

IUPAC3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16Br2FNO/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)
InChIKeyDNMWNCQFRVANOY-UHFFFAOYSA-N
MW381.08 g/mol
LogP4.13
Rot. Bonds5

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

3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide (PubChem CID 114177786) has the molecular formula C13H16Br2FNO and a molecular weight of 381.08 g/mol. Its IUPAC name is 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide
PubChem CID114177786
Molecular FormulaC13H16Br2FNO
Molecular Weight381.08 g/mol
Exact Mass378.96
IUPAC Name3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H16Br2FNO/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)
InChIKeyDNMWNCQFRVANOY-UHFFFAOYSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.08
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
CID 106355065
3-bromo-5-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79246230
3,5-dibromo-N-(2-methylpentan-3-yl)benzamide
CID 107980373
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
3-bromo-5-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113264397
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-methylbenzamide
CID 104860295
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559
3-bromo-N-(1-cyanopropan-2-yl)-5-fluorobenzamide
CID 62091701
N-(1-bromo-4-methylpentan-3-yl)-3,4-dimethylbenzamide
CID 106355347
N-(1-bromo-4-methylpentan-3-yl)pyrimidine-5-carboxamide
CID 106355183

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide (CID 114177786) is 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide is CC(C)C(CCBr)NC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide?
The InChIKey is DNMWNCQFRVANOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2FNO/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 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide?
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide has a molecular weight of 381.08 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide is sourced from PubChem (CID 114177786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).