1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

C15H21BrNO+ — CID 2473535

IUPAC1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)C[NH+](CC(=O)c2ccccc2Br)C1
InChIInChI=1S/C15H20BrNO/c1-11-7-12(2)9-17(8-11)10-15(18)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3/p+1/t11-,12-/m1/s1
InChIKeyGUZIGOXEYHEGPJ-VXGBXAGGSA-O
MW311.24 g/mol
LogP2.19
Rot. Bonds3

About 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (PubChem CID 2473535) has the molecular formula C15H21BrNO+ and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
PubChem CID2473535
Molecular FormulaC15H21BrNO+
Molecular Weight311.24 g/mol
Exact Mass310.08
IUPAC Name1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)C[NH+](CC(=O)c2ccccc2Br)C1
InChIInChI=1S/C15H20BrNO/c1-11-7-12(2)9-17(8-11)10-15(18)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3/p+1/t11-,12-/m1/s1
InChIKeyGUZIGOXEYHEGPJ-VXGBXAGGSA-O
XLogP2.19
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (CID 2473535) is 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is C[C@@H]1C[C@@H](C)C[NH+](CC(=O)c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The InChIKey is GUZIGOXEYHEGPJ-VXGBXAGGSA-O. The full InChI is InChI=1S/C15H20BrNO/c1-11-7-12(2)9-17(8-11)10-15(18)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3/p+1/t11-,12-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 311.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 2473535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).