2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone

C13H15BrClNO — CID 55186103

IUPAC2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCC1CCl
InChIInChI=1S/C13H15BrClNO/c14-11-5-3-10(4-6-11)8-13(17)16-7-1-2-12(16)9-15/h3-6,12H,1-2,7-9H2
InChIKeyHAJMGMHBZKKVPM-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.22
Rot. Bonds3

About 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone

2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 55186103) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
PubChem CID55186103
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCC1CCl
InChIInChI=1S/C13H15BrClNO/c14-11-5-3-10(4-6-11)8-13(17)16-7-1-2-12(16)9-15/h3-6,12H,1-2,7-9H2
InChIKeyHAJMGMHBZKKVPM-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.22
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

1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95325536
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 47079509
3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 86813580
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 55187621

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone (CID 55186103) is 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCCC1CCl.
What is the InChIKey of 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HAJMGMHBZKKVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c14-11-5-3-10(4-6-11)8-13(17)16-7-1-2-12(16)9-15/h3-6,12H,1-2,7-9H2.
What are the key properties of 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone?
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 316.63 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55186103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).