N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide

C12H13BrF3NO — CID 113276142

IUPACN-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
SMILESCC(CCBr)CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13BrF3NO/c1-7(2-3-13)6-17-12(18)8-4-9(14)11(16)10(15)5-8/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyARZZPZPBNIFKJH-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.25
Rot. Bonds5

About N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide

N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide (PubChem CID 113276142) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
PubChem CID113276142
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
SMILESCC(CCBr)CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13BrF3NO/c1-7(2-3-13)6-17-12(18)8-4-9(14)11(16)10(15)5-8/h4-5,7H,2-3,6H2,1H3,(H,17,18)
InChIKeyARZZPZPBNIFKJH-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 114316911
N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
CID 114316944
N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide
CID 114316854
N-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169
N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
CID 114316818
N-(4-bromo-2-methylbutyl)naphthalene-2-carboxamide
CID 114316931
3,4,5-trifluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861735
N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide
CID 114316820
N-(4-bromo-2-methylbutyl)-2,5-dichlorobenzamide
CID 114316716
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
3,4-difluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325194

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide (CID 113276142) is N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide is CC(CCBr)CNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide?
The InChIKey is ARZZPZPBNIFKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-7(2-3-13)6-17-12(18)8-4-9(14)11(16)10(15)5-8/h4-5,7H,2-3,6H2,1H3,(H,17,18).
What are the key properties of N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide?
N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide has a molecular weight of 324.14 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 113276142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).