1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone

C13H22BrNO — CID 80661364

IUPAC1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCC(Br)C1
InChIInChI=1S/C13H22BrNO/c14-12-7-4-8-15(10-12)13(16)9-11-5-2-1-3-6-11/h11-12H,1-10H2
InChIKeyYVMLBIQFODZMLZ-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.34
Rot. Bonds2

About 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone

1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone (PubChem CID 80661364) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone.

Molecular Properties

Compound Name1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone
PubChem CID80661364
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC Name1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCC(Br)C1
InChIInChI=1S/C13H22BrNO/c14-12-7-4-8-15(10-12)13(16)9-11-5-2-1-3-6-11/h11-12H,1-10H2
InChIKeyYVMLBIQFODZMLZ-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372498
1-(2-cycloheptylacetyl)-N'-hydroxypiperidine-3-carboximidamide
CID 104928900
1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone
CID 80660576
methyl (3S)-1-(2-cyclopentylacetyl)piperidine-3-carboxylate
CID 78919382
1-(3-bromopiperidin-1-yl)-2-methylsulfanylethanone
CID 80660566
2-cyclopentyl-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260330
1-(2-cyclobutylacetyl)piperidine-3-carbothioamide
CID 103163717
1-(2-cyclopentylacetyl)-N-cyclopropylpiperidine-3-carboxamide
CID 71935025
2-cyclohexyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241326
1-[4-(2-aminoacetyl)piperazin-1-yl]-2-cyclohexylethanone
CID 119313911
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 119260296
2-cyclopentyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63241290

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone?
The IUPAC name of 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone (CID 80661364) is 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone.
What is the SMILES notation for 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone?
The canonical SMILES for 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone is O=C(CC1CCCCC1)N1CCCC(Br)C1.
What is the InChIKey of 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone?
The InChIKey is YVMLBIQFODZMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO/c14-12-7-4-8-15(10-12)13(16)9-11-5-2-1-3-6-11/h11-12H,1-10H2.
What are the key properties of 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone?
1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone has a molecular weight of 288.23 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopiperidin-1-yl)-2-cyclohexylethanone is sourced from PubChem (CID 80661364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).