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

C13H14Br3NO — CID 114022943

IUPAC[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCCC1CBr
InChIInChI=1S/C13H14Br3NO/c14-8-12-3-1-2-4-17(12)13(18)9-5-10(15)7-11(16)6-9/h5-7,12H,1-4,8H2
InChIKeyMYTCUMZCLNGQBH-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.60
Rot. Bonds2

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

[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone (PubChem CID 114022943) has the molecular formula C13H14Br3NO and a molecular weight of 439.97 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
PubChem CID114022943
Molecular FormulaC13H14Br3NO
Molecular Weight439.97 g/mol
Exact Mass436.86
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCCCC1CBr
InChIInChI=1S/C13H14Br3NO/c14-8-12-3-1-2-4-17(12)13(18)9-5-10(15)7-11(16)6-9/h5-7,12H,1-4,8H2
InChIKeyMYTCUMZCLNGQBH-UHFFFAOYSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.60
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-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80678250
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
methyl 2-[1-(3,5-dibromobenzoyl)piperidin-2-yl]acetate
CID 103908243
(3-bromo-5-chlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 107951572
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636147
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
(4-bromo-3-chlorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639514
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone (CID 114022943) is [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
The InChIKey is MYTCUMZCLNGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3NO/c14-8-12-3-1-2-4-17(12)13(18)9-5-10(15)7-11(16)6-9/h5-7,12H,1-4,8H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone has a molecular weight of 439.97 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 114022943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).