4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide

C13H17BrFNO3 — CID 79547974

IUPAC4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide
SMILESCCOC(CNC(=O)c1ccc(Br)c(F)c1)OCC
InChIInChI=1S/C13H17BrFNO3/c1-3-18-12(19-4-2)8-16-13(17)9-5-6-10(14)11(15)7-9/h5-7,12H,3-4,8H2,1-2H3,(H,16,17)
InChIKeySXJUBYPDTMXLLQ-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.72
Rot. Bonds7

About 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide

4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide (PubChem CID 79547974) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide
PubChem CID79547974
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Name4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide
SMILESCCOC(CNC(=O)c1ccc(Br)c(F)c1)OCC
InChIInChI=1S/C13H17BrFNO3/c1-3-18-12(19-4-2)8-16-13(17)9-5-6-10(14)11(15)7-9/h5-7,12H,3-4,8H2,1-2H3,(H,16,17)
InChIKeySXJUBYPDTMXLLQ-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.72
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-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030765
4-bromo-3-fluoro-N-(2-methylsulfanylpropyl)benzamide
CID 115759502
N-(2-amino-3-hydroxybutyl)-4-bromo-3-fluorobenzamide
CID 64540601
methyl 2-[(4-bromo-3-fluorobenzoyl)amino]acetate
CID 47421773
4-bromo-3-fluoro-N-(2-oxopropyl)benzamide
CID 64996616
N-(2,2-diethoxyethyl)-4-(trifluoromethyl)benzamide
CID 78909661
4-bromo-3-fluoro-N-[2-hydroxy-3-(2-methylpropoxy)propyl]benzamide
CID 111697663
N-(2,2-diethoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 79726717
4-bromo-N-(2-bromo-2-cyclopropylethyl)-3-fluorobenzamide
CID 114315887
3-amino-N-(2,2-diethoxyethyl)benzamide
CID 79547967
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173
4-bromo-3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 113430397

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide?
The IUPAC name of 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide (CID 79547974) is 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide?
The canonical SMILES for 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide is CCOC(CNC(=O)c1ccc(Br)c(F)c1)OCC.
What is the InChIKey of 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide?
The InChIKey is SXJUBYPDTMXLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-3-18-12(19-4-2)8-16-13(17)9-5-6-10(14)11(15)7-9/h5-7,12H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide?
4-bromo-N-(2,2-diethoxyethyl)-3-fluorobenzamide has a molecular weight of 334.19 g/mol, XLogP of 2.72, 7 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-diethoxyethyl)-3-fluorobenzamide is sourced from PubChem (CID 79547974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).