2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide

C13H17BrFNO — CID 115580238

IUPAC2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO/c1-13(2,3)6-7-16-12(17)10-5-4-9(15)8-11(10)14/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyDAEBTWWZXZFRQH-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.75
Rot. Bonds3

About 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide

2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide (PubChem CID 115580238) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
PubChem CID115580238
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO/c1-13(2,3)6-7-16-12(17)10-5-4-9(15)8-11(10)14/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyDAEBTWWZXZFRQH-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,3-dimethylbutyl)-4-fluoro-2-hydroxybenzamide
CID 113304540
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
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2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 83120854
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
2-bromo-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103772342
2-bromo-N-[2-(ethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119507213
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965919
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
2-bromo-4-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 113343240
2-bromo-4-fluoro-N-(2-methylpentan-2-yl)benzamide
CID 115598469

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide (CID 115580238) is 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide is CC(C)(C)CCNC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide?
The InChIKey is DAEBTWWZXZFRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-13(2,3)6-7-16-12(17)10-5-4-9(15)8-11(10)14/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide?
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide has a molecular weight of 302.19 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide is sourced from PubChem (CID 115580238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).