1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one

C13H18BrNOS — CID 79595185

IUPAC1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1cscc1Br)N1CCCCC1
InChIInChI=1S/C13H18BrNOS/c1-13(2,15-6-4-3-5-7-15)12(16)10-8-17-9-11(10)14/h8-9H,3-7H2,1-2H3
InChIKeyPDYFJEBKMKAKEH-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.96
Rot. Bonds3

About 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one

1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one (PubChem CID 79595185) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
PubChem CID79595185
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1cscc1Br)N1CCCCC1
InChIInChI=1S/C13H18BrNOS/c1-13(2,15-6-4-3-5-7-15)12(16)10-8-17-9-11(10)14/h8-9H,3-7H2,1-2H3
InChIKeyPDYFJEBKMKAKEH-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one (CID 79595185) is 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one is CC(C)(C(=O)c1cscc1Br)N1CCCCC1.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one?
The InChIKey is PDYFJEBKMKAKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(2,15-6-4-3-5-7-15)12(16)10-8-17-9-11(10)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one?
1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one has a molecular weight of 316.26 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 79595185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).