[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone

C14H16Br3NO — CID 114022950

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCC(CCBr)C1
InChIInChI=1S/C14H16Br3NO/c15-4-3-10-2-1-5-18(9-10)14(19)11-6-12(16)8-13(17)7-11/h6-8,10H,1-5,9H2
InChIKeyFIRHIUIMKTUVMZ-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.85
Rot. Bonds3

About [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone

[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone (PubChem CID 114022950) has the molecular formula C14H16Br3NO and a molecular weight of 454.00 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
PubChem CID114022950
Molecular FormulaC14H16Br3NO
Molecular Weight454.00 g/mol
Exact Mass450.88
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCC(CCBr)C1
InChIInChI=1S/C14H16Br3NO/c15-4-3-10-2-1-5-18(9-10)14(19)11-6-12(16)8-13(17)7-11/h6-8,10H,1-5,9H2
InChIKeyFIRHIUIMKTUVMZ-UHFFFAOYSA-N
XLogP4.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.85
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

(3,5-dibromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103909359
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
(3-bromo-5-chlorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110633275
(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80669190
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
CID 114801576
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80669234
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120727734

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone (CID 114022950) is [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
The InChIKey is FIRHIUIMKTUVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br3NO/c15-4-3-10-2-1-5-18(9-10)14(19)11-6-12(16)8-13(17)7-11/h6-8,10H,1-5,9H2.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone has a molecular weight of 454.00 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 114022950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).