(2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one

C20H23BrNO+ — CID 2118701

IUPAC(2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
SMILESO=C(c1ccc(Br)cc1)C(Cc1ccccc1)[NH+]1CCCCC1
InChIInChI=1S/C20H22BrNO/c21-18-11-9-17(10-12-18)20(23)19(22-13-5-2-6-14-22)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/p+1
InChIKeyJIWYMIYHPRPHAB-UHFFFAOYSA-O
MW373.31 g/mol
LogP3.31
Rot. Bonds5

About (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one

(2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one (PubChem CID 2118701) has the molecular formula C20H23BrNO+ and a molecular weight of 373.31 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
PubChem CID2118701
Molecular FormulaC20H23BrNO+
Molecular Weight373.31 g/mol
Exact Mass372.10
IUPAC Name(2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
SMILESO=C(c1ccc(Br)cc1)C(Cc1ccccc1)[NH+]1CCCCC1
InChIInChI=1S/C20H22BrNO/c21-18-11-9-17(10-12-18)20(23)19(22-13-5-2-6-14-22)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/p+1
InChIKeyJIWYMIYHPRPHAB-UHFFFAOYSA-O
XLogP3.31
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
CID 2502517
1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 4317335
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 5103173
(2R)-1-(4-fluorophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 2502673
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
benzyl 4-bromobenzoate
CID 603177
2-(azocan-1-ium-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496912
2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone
CID 3008754

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one (CID 2118701) is (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one is O=C(c1ccc(Br)cc1)C(Cc1ccccc1)[NH+]1CCCCC1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
The InChIKey is JIWYMIYHPRPHAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22BrNO/c21-18-11-9-17(10-12-18)20(23)19(22-13-5-2-6-14-22)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/p+1.
What are the key properties of (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
(2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one has a molecular weight of 373.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 2118701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).