4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide

C17H17BrFNO3 — CID 166179858

IUPAC4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
SMILESCOCCOc1cccc(CNC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H17BrFNO3/c1-22-7-8-23-14-4-2-3-12(9-14)11-20-17(21)15-6-5-13(18)10-16(15)19/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
InChIKeyDAGNDKQKRJTZST-UHFFFAOYSA-N
MW382.23 g/mol
LogP3.54
Rot. Bonds7

About 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide

4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide (PubChem CID 166179858) has the molecular formula C17H17BrFNO3 and a molecular weight of 382.23 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
PubChem CID166179858
Molecular FormulaC17H17BrFNO3
Molecular Weight382.23 g/mol
Exact Mass381.04
IUPAC Name4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
SMILESCOCCOc1cccc(CNC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H17BrFNO3/c1-22-7-8-23-14-4-2-3-12(9-14)11-20-17(21)15-6-5-13(18)10-16(15)19/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
InChIKeyDAGNDKQKRJTZST-UHFFFAOYSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 87005454
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
4-chloro-N-[(3-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 56920573
4-bromo-2-fluoro-N-(methoxymethyl)benzamide
CID 71433414
2-benzyl-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 55801218
4-bromo-2-fluoro-N-(3-methoxypropyl)benzamide
CID 43090254
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119289322
4-bromo-2-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577900
2,3,4-trifluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 110779927
3-bromo-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 106544075
5-amino-2-bromo-4-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 62816468

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide (CID 166179858) is 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide is COCCOc1cccc(CNC(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide?
The InChIKey is DAGNDKQKRJTZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO3/c1-22-7-8-23-14-4-2-3-12(9-14)11-20-17(21)15-6-5-13(18)10-16(15)19/h2-6,9-10H,7-8,11H2,1H3,(H,20,21).
What are the key properties of 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide?
4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide has a molecular weight of 382.23 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 166179858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).