2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide

C12H15BrFNO3 — CID 106243511

IUPAC2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1cccc(F)c1Br
InChIInChI=1S/C12H15BrFNO3/c1-18-7-8(16)5-6-15-12(17)9-3-2-4-10(14)11(9)13/h2-4,8,16H,5-7H2,1H3,(H,15,17)
InChIKeyPWNMZXPFGXCWKU-UHFFFAOYSA-N
MW320.16 g/mol
LogP1.72
Rot. Bonds6

About 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide

2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide (PubChem CID 106243511) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
PubChem CID106243511
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1cccc(F)c1Br
InChIInChI=1S/C12H15BrFNO3/c1-18-7-8(16)5-6-15-12(17)9-3-2-4-10(14)11(9)13/h2-4,8,16H,5-7H2,1H3,(H,15,17)
InChIKeyPWNMZXPFGXCWKU-UHFFFAOYSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzamide
CID 107168176
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-4-methylbenzamide
CID 103876983
3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163756
5-bromo-2-hydroxy-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103877758
N-(3-hydroxy-4-methoxybutyl)-2-methylpyridine-3-carboxamide
CID 103876978
2-ethoxy-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103876954
2-bromo-N-(3-hydroxy-4-methoxybutyl)-5-sulfanylbenzamide
CID 114163862
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-5-nitrobenzamide
CID 106242556
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243310
4-chloro-2-hydroxy-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 113343606

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
The IUPAC name of 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide (CID 106243511) is 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide.
What is the SMILES notation for 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
The canonical SMILES for 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide is COCC(O)CCNC(=O)c1cccc(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
The InChIKey is PWNMZXPFGXCWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-18-7-8(16)5-6-15-12(17)9-3-2-4-10(14)11(9)13/h2-4,8,16H,5-7H2,1H3,(H,15,17).
What are the key properties of 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide?
2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide has a molecular weight of 320.16 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide is sourced from PubChem (CID 106243511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).