1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine

C14H18BrClFN — CID 112747891

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine
SMILESCC(Cl)CC1CCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrClFN/c1-10(16)5-14-3-2-4-18(14)9-11-6-12(15)8-13(17)7-11/h6-8,10,14H,2-5,9H2,1H3
InChIKeyZBTGFOSTWFUSME-UHFFFAOYSA-N
MW334.66 g/mol
LogP4.57
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine

1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine (PubChem CID 112747891) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine
PubChem CID112747891
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine
SMILESCC(Cl)CC1CCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrClFN/c1-10(16)5-14-3-2-4-18(14)9-11-6-12(15)8-13(17)7-11/h6-8,10,14H,2-5,9H2,1H3
InChIKeyZBTGFOSTWFUSME-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 54.57
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-[(3-bromophenyl)methyl]-2-(2-chloropropyl)piperidine
CID 112747997
N-[[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-2-yl]methyl]-2-methylpropan-1-amine
CID 79697599
3-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 79673427
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
1-[(3-bromo-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 79673021
1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-ol
CID 114340107
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpiperidin-2-one
CID 104680265
N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62580001
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
2-(2-bromopropyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 112747898

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine (CID 112747891) is 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine is CC(Cl)CC1CCCN1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine?
The InChIKey is ZBTGFOSTWFUSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c1-10(16)5-14-3-2-4-18(14)9-11-6-12(15)8-13(17)7-11/h6-8,10,14H,2-5,9H2,1H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine?
1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine has a molecular weight of 334.66 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine is sourced from PubChem (CID 112747891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).