4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide

C11H13BrFNO3 — CID 61247809

IUPAC4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide
SMILESCOC(CNC(=O)c1ccc(Br)cc1F)OC
InChIInChI=1S/C11H13BrFNO3/c1-16-10(17-2)6-14-11(15)8-4-3-7(12)5-9(8)13/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyYHOADACQXKWPRU-UHFFFAOYSA-N
MW306.13 g/mol
LogP1.94
Rot. Bonds5

About 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide

4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide (PubChem CID 61247809) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide
PubChem CID61247809
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide
SMILESCOC(CNC(=O)c1ccc(Br)cc1F)OC
InChIInChI=1S/C11H13BrFNO3/c1-16-10(17-2)6-14-11(15)8-4-3-7(12)5-9(8)13/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyYHOADACQXKWPRU-UHFFFAOYSA-N
XLogP1.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzamide
CID 79080028
5-bromo-N-(2,2-dimethoxyethyl)-2-hydroxybenzamide
CID 103602044
4-bromo-2-fluoro-N-(methoxymethyl)benzamide
CID 71433414
4-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965747
4-bromo-2-fluoro-N-(2-methylbutyl)benzamide
CID 55210019
N-(2-aminobutyl)-4-bromo-2-fluorobenzamide
CID 63732420
4-bromo-N-[(2R)-2-(ethylamino)propyl]-2-fluorobenzamide
CID 120650065
4-bromo-2-fluoro-N-(3-methoxypropyl)benzamide
CID 43090254
4-bromo-N-(2-bromo-4,4-dimethylpentyl)-2-fluorobenzamide
CID 107156635
4-bromo-2-fluoro-N-[(2R)-2-phenylpropyl]benzamide
CID 9089971
5-bromo-2-fluoro-N-(2-methoxypropyl)benzamide
CID 102698343
4-bromo-2-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60674522

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide?
The IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide (CID 61247809) is 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide is COC(CNC(=O)c1ccc(Br)cc1F)OC.
What is the InChIKey of 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide?
The InChIKey is YHOADACQXKWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c1-16-10(17-2)6-14-11(15)8-4-3-7(12)5-9(8)13/h3-5,10H,6H2,1-2H3,(H,14,15).
What are the key properties of 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide?
4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide has a molecular weight of 306.13 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide is sourced from PubChem (CID 61247809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).