N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide

C12H13BrF3NO2 — CID 114316911

IUPACN-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC(CCBr)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H13BrF3NO2/c1-6(2-3-13)5-17-12(19)7-4-8(14)10(16)11(18)9(7)15/h4,6,18H,2-3,5H2,1H3,(H,17,19)
InChIKeyCDOKTRFOVOFLFB-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.96
Rot. Bonds5

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

N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 114316911) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID114316911
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC(CCBr)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H13BrF3NO2/c1-6(2-3-13)5-17-12(19)7-4-8(14)10(16)11(18)9(7)15/h4,6,18H,2-3,5H2,1H3,(H,17,19)
InChIKeyCDOKTRFOVOFLFB-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
CID 82008900
N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106118024
N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
CID 113276142
N-(4-bromo-2-methylbutyl)-2,3-difluorobenzamide
CID 114316854
N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 62651111
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
N-(4-bromo-2-methylbutyl)-2-hydroxybenzamide
CID 114316832
N-(4-bromo-2-methylbutyl)-2,5-dichlorobenzamide
CID 114316716
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106255706
N-(4-bromo-2-methylbutyl)-2,5-dichlorothiophene-3-carboxamide
CID 107966173

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 114316911) is N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide is CC(CCBr)CNC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is CDOKTRFOVOFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-6(2-3-13)5-17-12(19)7-4-8(14)10(16)11(18)9(7)15/h4,6,18H,2-3,5H2,1H3,(H,17,19).
What are the key properties of N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 340.14 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 114316911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).