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

C13H15Br2NO — CID 80661392

IUPAC[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCC(CBr)C1
InChIInChI=1S/C13H15Br2NO/c14-8-10-2-1-7-16(9-10)13(17)11-3-5-12(15)6-4-11/h3-6,10H,1-2,7-9H2
InChIKeyHAUJQPBJYRNQLJ-UHFFFAOYSA-N
MW361.08 g/mol
LogP3.70
Rot. Bonds2

About [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone (PubChem CID 80661392) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
PubChem CID80661392
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCC(CBr)C1
InChIInChI=1S/C13H15Br2NO/c14-8-10-2-1-7-16(9-10)13(17)11-3-5-12(15)6-4-11/h3-6,10H,1-2,7-9H2
InChIKeyHAUJQPBJYRNQLJ-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-(dimethylamino)phenyl]methanone
CID 80660500
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
[3-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672520
[3-(aminomethyl)piperidin-1-yl]-(6-bromonaphthalen-2-yl)methanone
CID 115354200
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone (CID 80661392) is [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is HAUJQPBJYRNQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c14-8-10-2-1-7-16(9-10)13(17)11-3-5-12(15)6-4-11/h3-6,10H,1-2,7-9H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
[3-(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 [3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 80661392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).