2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide

C13H16BrFN2O2 — CID 60666175

IUPAC2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O2/c1-8(2)12(18)16-5-6-17-13(19)10-4-3-9(15)7-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyQHHCCUPLYWXVQM-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.09
Rot. Bonds5

About 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide

2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide (PubChem CID 60666175) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
PubChem CID60666175
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
SMILESCC(C)C(=O)NCCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O2/c1-8(2)12(18)16-5-6-17-13(19)10-4-3-9(15)7-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyQHHCCUPLYWXVQM-UHFFFAOYSA-N
XLogP2.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-N-[2-(ethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119507213
2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 83120854
4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60674522
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide
CID 95167793
2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
3-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62675482
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
4-fluoro-2-hydroxy-N-[3-(2-methylpropanoylamino)propyl]benzamide
CID 86814360
2-bromo-4-fluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51206303
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide (CID 60666175) is 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide is CC(C)C(=O)NCCNC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
The InChIKey is QHHCCUPLYWXVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-8(2)12(18)16-5-6-17-13(19)10-4-3-9(15)7-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide?
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide has a molecular weight of 331.19 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide is sourced from PubChem (CID 60666175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).