(4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

C15H16BrNO3 — CID 112531844

IUPAC(4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc2c(Br)cccc2o1)N1CCCCC1CO
InChIInChI=1S/C15H16BrNO3/c16-12-5-3-6-13-11(12)8-14(20-13)15(19)17-7-2-1-4-10(17)9-18/h3,5-6,8,10,18H,1-2,4,7,9H2
InChIKeyYLOSMQVBLIZLGF-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.18
Rot. Bonds2

About (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

(4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 112531844) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID112531844
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc2c(Br)cccc2o1)N1CCCCC1CO
InChIInChI=1S/C15H16BrNO3/c16-12-5-3-6-13-11(12)8-14(20-13)15(19)17-7-2-1-4-10(17)9-18/h3,5-6,8,10,18H,1-2,4,7,9H2
InChIKeyYLOSMQVBLIZLGF-UHFFFAOYSA-N
XLogP3.18
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633745
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 66261699
[2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 112531904
[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633838
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide
CID 61407355
3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116636402

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 112531844) is (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cc2c(Br)cccc2o1)N1CCCCC1CO.
What is the InChIKey of (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is YLOSMQVBLIZLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-12-5-3-6-13-11(12)8-14(20-13)15(19)17-7-2-1-4-10(17)9-18/h3,5-6,8,10,18H,1-2,4,7,9H2.
What are the key properties of (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
(4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 338.20 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-benzofuran-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 112531844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).