1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one

C13H16BrNO — CID 117025219

IUPAC1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one
SMILESCC1(C)CCN(c2cccc(Br)c2)CC1=O
InChIInChI=1S/C13H16BrNO/c1-13(2)6-7-15(9-12(13)16)11-5-3-4-10(14)8-11/h3-5,8H,6-7,9H2,1-2H3
InChIKeyRCDBTBVKXWGEPZ-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.25
Rot. Bonds1

About 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one

1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one (PubChem CID 117025219) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one
PubChem CID117025219
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one
SMILESCC1(C)CCN(c2cccc(Br)c2)CC1=O
InChIInChI=1S/C13H16BrNO/c1-13(2)6-7-15(9-12(13)16)11-5-3-4-10(14)8-11/h3-5,8H,6-7,9H2,1-2H3
InChIKeyRCDBTBVKXWGEPZ-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-4,4-dimethylpiperidin-3-one
CID 117025199
1-(3-bromophenyl)pyrrolidine
CID 7016459
[1-(3-bromophenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012425
1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022889
2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid
CID 117013353
1-(3-bromophenyl)-4-tert-butylpiperazine
CID 68819490
2-[7-(3-bromophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]acetic acid
CID 84612005
1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 158435309
(6R)-3-(3-bromophenyl)-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 68724842
1-(3-bromophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64926247
1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one
CID 117016441
4-[4-(3-bromophenyl)piperazin-1-yl]-2,6-dimethylpyrimidine
CID 163356432

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one?
The IUPAC name of 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one (CID 117025219) is 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one.
What is the SMILES notation for 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one?
The canonical SMILES for 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one is CC1(C)CCN(c2cccc(Br)c2)CC1=O.
What is the InChIKey of 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one?
The InChIKey is RCDBTBVKXWGEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-13(2)6-7-15(9-12(13)16)11-5-3-4-10(14)8-11/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one?
1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one has a molecular weight of 282.18 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4,4-dimethylpiperidin-3-one is sourced from PubChem (CID 117025219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).