4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide

C12H16BrFN2O2 — CID 133441604

IUPAC4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide
SMILESCC(O)CCN(C)c1cc(Br)cc(F)c1C(N)=O
InChIInChI=1S/C12H16BrFN2O2/c1-7(17)3-4-16(2)10-6-8(13)5-9(14)11(10)12(15)18/h5-7,17H,3-4H2,1-2H3,(H2,15,18)
InChIKeyIWQYISVZCLMSJN-UHFFFAOYSA-N
MW319.17 g/mol
LogP1.89
Rot. Bonds5

About 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide

4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide (PubChem CID 133441604) has the molecular formula C12H16BrFN2O2 and a molecular weight of 319.17 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide
PubChem CID133441604
Molecular FormulaC12H16BrFN2O2
Molecular Weight319.17 g/mol
Exact Mass318.04
IUPAC Name4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide
SMILESCC(O)CCN(C)c1cc(Br)cc(F)c1C(N)=O
InChIInChI=1S/C12H16BrFN2O2/c1-7(17)3-4-16(2)10-6-8(13)5-9(14)11(10)12(15)18/h5-7,17H,3-4H2,1-2H3,(H2,15,18)
InChIKeyIWQYISVZCLMSJN-UHFFFAOYSA-N
XLogP1.89
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide?
The IUPAC name of 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide (CID 133441604) is 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide is CC(O)CCN(C)c1cc(Br)cc(F)c1C(N)=O.
What is the InChIKey of 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide?
The InChIKey is IWQYISVZCLMSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2/c1-7(17)3-4-16(2)10-6-8(13)5-9(14)11(10)12(15)18/h5-7,17H,3-4H2,1-2H3,(H2,15,18).
What are the key properties of 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide?
4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide has a molecular weight of 319.17 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide is sourced from PubChem (CID 133441604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).