2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide

C13H17BrFNO2 — CID 111780819

IUPAC2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide
SMILESCCC(O)(CC)CNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H17BrFNO2/c1-3-13(18,4-2)8-16-12(17)11-9(14)6-5-7-10(11)15/h5-7,18H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyDZTXTRZQYJAVIR-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.87
Rot. Bonds5

About 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide

2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide (PubChem CID 111780819) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide
PubChem CID111780819
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide
SMILESCCC(O)(CC)CNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C13H17BrFNO2/c1-3-13(18,4-2)8-16-12(17)11-9(14)6-5-7-10(11)15/h5-7,18H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyDZTXTRZQYJAVIR-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
2-bromo-N-[2-(ethylamino)ethyl]-6-fluorobenzamide;hydrochloride
CID 119509128
N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzamide
CID 65111998
N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide
CID 65113934
methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
CID 115678601
2-bromo-N-(3-ethylphenyl)-6-fluorobenzamide
CID 113250708
2-bromo-N-(1-ethylcyclobutyl)-6-fluorobenzamide
CID 114559748
2-bromo-6-fluoro-N-prop-2-enylbenzamide
CID 115678484
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 115679118
2-bromo-6-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 114559568
N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
CID 114559233
2-bromo-6-fluoro-N-(3-methylsulfinylpropyl)benzamide
CID 115679027

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide?
The IUPAC name of 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide (CID 111780819) is 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide is CCC(O)(CC)CNC(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide?
The InChIKey is DZTXTRZQYJAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-13(18,4-2)8-16-12(17)11-9(14)6-5-7-10(11)15/h5-7,18H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide?
2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide has a molecular weight of 318.19 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide is sourced from PubChem (CID 111780819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).