1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine

C16H22BrFN2 — CID 107083325

IUPAC1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine
SMILESFc1ccc(N2CCC(N3CCCCC3)C2)c(CBr)c1
InChIInChI=1S/C16H22BrFN2/c17-11-13-10-14(18)4-5-16(13)20-9-6-15(12-20)19-7-2-1-3-8-19/h4-5,10,15H,1-3,6-9,11-12H2
InChIKeyUGAXJMPZVIJRJX-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.79
Rot. Bonds3

About 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine

1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine (PubChem CID 107083325) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine
PubChem CID107083325
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine
SMILESFc1ccc(N2CCC(N3CCCCC3)C2)c(CBr)c1
InChIInChI=1S/C16H22BrFN2/c17-11-13-10-14(18)4-5-16(13)20-9-6-15(12-20)19-7-2-1-3-8-19/h4-5,10,15H,1-3,6-9,11-12H2
InChIKeyUGAXJMPZVIJRJX-UHFFFAOYSA-N
XLogP3.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63170949
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168620
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorophenyl]methanol
CID 79934838
1-[2-(bromomethyl)-4-fluorophenyl]-3,4-dimethylpiperidine
CID 107085212
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 107083312
N-[[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorophenyl]methyl]ethanamine
CID 79916053
2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926321
2-(4-fluoro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929014
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522
1-[1-[4-(chloromethyl)-2-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 63170307
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine (CID 107083325) is 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine is Fc1ccc(N2CCC(N3CCCCC3)C2)c(CBr)c1.
What is the InChIKey of 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine?
The InChIKey is UGAXJMPZVIJRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2/c17-11-13-10-14(18)4-5-16(13)20-9-6-15(12-20)19-7-2-1-3-8-19/h4-5,10,15H,1-3,6-9,11-12H2.
What are the key properties of 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine?
1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine has a molecular weight of 341.27 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(bromomethyl)-4-fluorophenyl]pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 107083325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).