[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone

C13H15Br2NO — CID 80678679

IUPAC[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(CBr)CC1
InChIInChI=1S/C13H15Br2NO/c14-9-10-5-7-16(8-6-10)13(17)11-1-3-12(15)4-2-11/h1-4,10H,5-9H2
InChIKeyXLQICRCGXJFYGQ-UHFFFAOYSA-N
MW361.08 g/mol
LogP3.70
Rot. Bonds2

About [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone

[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone (PubChem CID 80678679) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
PubChem CID80678679
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(CBr)CC1
InChIInChI=1S/C13H15Br2NO/c14-9-10-5-7-16(8-6-10)13(17)11-1-3-12(15)4-2-11/h1-4,10H,5-9H2
InChIKeyXLQICRCGXJFYGQ-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 53.70
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-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
[4-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672545
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
(4-bromophenyl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 60954454
(4-bromophenyl)-[4-(thiophen-2-ylmethyl)piperidin-1-yl]methanone
CID 110289447
[4-(bromomethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 80677526
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
(5-bromofuran-2-yl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80678565

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone (CID 80678679) is [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is XLQICRCGXJFYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c14-9-10-5-7-16(8-6-10)13(17)11-1-3-12(15)4-2-11/h1-4,10H,5-9H2.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone has a molecular weight of 361.08 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 80678679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).