[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone

C14H17Br2NO — CID 80666598

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCCC1CCBr
InChIInChI=1S/C14H17Br2NO/c15-9-8-13-3-1-2-10-17(13)14(18)11-4-6-12(16)7-5-11/h4-7,13H,1-3,8-10H2
InChIKeyPZPJAZITTYEAFW-UHFFFAOYSA-N
MW375.10 g/mol
LogP4.23
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone (PubChem CID 80666598) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
PubChem CID80666598
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCCC1CCBr
InChIInChI=1S/C14H17Br2NO/c15-9-8-13-3-1-2-10-17(13)14(18)11-4-6-12(16)7-5-11/h4-7,13H,1-3,8-10H2
InChIKeyPZPJAZITTYEAFW-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 54.23
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

(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
[2-(2-bromoethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 80666601
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922727
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone
CID 112748395
[2-(2-bromoethyl)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 80666279
[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone (CID 80666598) is [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
The InChIKey is PZPJAZITTYEAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c15-9-8-13-3-1-2-10-17(13)14(18)11-4-6-12(16)7-5-11/h4-7,13H,1-3,8-10H2.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone has a molecular weight of 375.10 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 80666598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).