1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone

C16H22BrNO — CID 114594153

IUPAC1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)C(C)N(CC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO/c1-11-8-12(2)13(3)18(9-11)10-16(19)14-4-6-15(17)7-5-14/h4-7,11-13H,8-10H2,1-3H3
InChIKeyRXGYSDRGOZSKHZ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.00
Rot. Bonds3

About 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone

1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone (PubChem CID 114594153) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone
PubChem CID114594153
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)C(C)N(CC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H22BrNO/c1-11-8-12(2)13(3)18(9-11)10-16(19)14-4-6-15(17)7-5-14/h4-7,11-13H,8-10H2,1-3H3
InChIKeyRXGYSDRGOZSKHZ-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone (CID 114594153) is 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone is CC1CC(C)C(C)N(CC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone?
The InChIKey is RXGYSDRGOZSKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-11-8-12(2)13(3)18(9-11)10-16(19)14-4-6-15(17)7-5-14/h4-7,11-13H,8-10H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone?
1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone has a molecular weight of 324.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 114594153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).