1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one

C15H20BrNO — CID 116562297

IUPAC1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)Cc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO/c16-14-6-3-12(4-7-14)10-15(18)8-5-13-2-1-9-17-11-13/h3-4,6-7,13,17H,1-2,5,8-11H2
InChIKeyXCJNIHWPFWQBAB-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.34
Rot. Bonds5

About 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one

1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one (PubChem CID 116562297) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
PubChem CID116562297
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)Cc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO/c16-14-6-3-12(4-7-14)10-15(18)8-5-13-2-1-9-17-11-13/h3-4,6-7,13,17H,1-2,5,8-11H2
InChIKeyXCJNIHWPFWQBAB-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119557338
1-(4-hydroxyphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606055
1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one
CID 116562155
1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 106272548
1-(4-iodophenyl)-3-piperidin-3-ylpropan-2-one
CID 116564283
1-(2,3-dihydro-1H-inden-5-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606081
1-(4-fluoro-2-methylphenyl)-4-piperidin-3-ylbutan-2-one
CID 114350384
1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606101
1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606064
1-(1-ethylpyrazol-4-yl)-4-piperidin-3-ylbutan-2-one
CID 116562397
1-(2-chloro-4-fluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562301
4-piperidin-3-yl-1-quinolin-2-ylbutan-2-one
CID 116562408

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one (CID 116562297) is 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one is O=C(CCC1CCCNC1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one?
The InChIKey is XCJNIHWPFWQBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c16-14-6-3-12(4-7-14)10-15(18)8-5-13-2-1-9-17-11-13/h3-4,6-7,13,17H,1-2,5,8-11H2.
What are the key properties of 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one?
1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one has a molecular weight of 310.23 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116562297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).