2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine

C15H21BrFNO — CID 80691067

IUPAC2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCCC2CCCBr)cc1F
InChIInChI=1S/C15H21BrFNO/c1-19-15-7-6-12(10-14(15)17)11-18-9-3-5-13(18)4-2-8-16/h6-7,10,13H,2-5,8-9,11H2,1H3
InChIKeyBORWKJQLRPCYFO-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.97
Rot. Bonds6

About 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine

2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 80691067) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
PubChem CID80691067
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC Name2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2CCCC2CCCBr)cc1F
InChIInChI=1S/C15H21BrFNO/c1-19-15-7-6-12(10-14(15)17)11-18-9-3-5-13(18)4-2-8-16/h6-7,10,13H,2-5,8-9,11H2,1H3
InChIKeyBORWKJQLRPCYFO-UHFFFAOYSA-N
XLogP3.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine 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

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986057
(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99951624
N-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 62580393
2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 80690776
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
CID 54971394
2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine
CID 103174004
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684122
1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95335027

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine (CID 80691067) is 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine is COc1ccc(CN2CCCC2CCCBr)cc1F.
What is the InChIKey of 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is BORWKJQLRPCYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-19-15-7-6-12(10-14(15)17)11-18-9-3-5-13(18)4-2-8-16/h6-7,10,13H,2-5,8-9,11H2,1H3.
What are the key properties of 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 330.24 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 80691067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).