(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone

C12H12Br2FNO — CID 80678250

IUPAC(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCCC1CBr
InChIInChI=1S/C12H12Br2FNO/c13-7-11-2-1-3-16(11)12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,1-3,7H2
InChIKeyTZBWBVWJIAVHJJ-UHFFFAOYSA-N
MW365.04 g/mol
LogP3.59
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone

(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone (PubChem CID 80678250) has the molecular formula C12H12Br2FNO and a molecular weight of 365.04 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
PubChem CID80678250
Molecular FormulaC12H12Br2FNO
Molecular Weight365.04 g/mol
Exact Mass362.93
IUPAC Name(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Br)c1)N1CCCC1CBr
InChIInChI=1S/C12H12Br2FNO/c13-7-11-2-1-3-16(11)12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,1-3,7H2
InChIKeyTZBWBVWJIAVHJJ-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.04
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022943
(3-bromo-5-fluorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 129380585
[2-(bromomethyl)azepan-1-yl]-(3,5-dibromophenyl)methanone
CID 114022996
(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636147
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
(2S)-1-(3-bromo-5-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137360
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone (CID 80678250) is (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(F)cc(Br)c1)N1CCCC1CBr.
What is the InChIKey of (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is TZBWBVWJIAVHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2FNO/c13-7-11-2-1-3-16(11)12(17)8-4-9(14)6-10(15)5-8/h4-6,11H,1-3,7H2.
What are the key properties of (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone?
(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 365.04 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 80678250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).