3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine

C16H15BrClN — CID 84610999

IUPAC3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine
SMILESClc1cccc(N2CCC(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C16H15BrClN/c17-14-6-4-12(5-7-14)13-8-9-19(11-13)16-3-1-2-15(18)10-16/h1-7,10,13H,8-9,11H2
InChIKeyKKAAUHWJZVFNNG-UHFFFAOYSA-N
MW336.66 g/mol
LogP5.10
Rot. Bonds2

About 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine

3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine (PubChem CID 84610999) has the molecular formula C16H15BrClN and a molecular weight of 336.66 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine
PubChem CID84610999
Molecular FormulaC16H15BrClN
Molecular Weight336.66 g/mol
Exact Mass335.01
IUPAC Name3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine
SMILESClc1cccc(N2CCC(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C16H15BrClN/c17-14-6-4-12(5-7-14)13-8-9-19(11-13)16-3-1-2-15(18)10-16/h1-7,10,13H,8-9,11H2
InChIKeyKKAAUHWJZVFNNG-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine?
The IUPAC name of 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine (CID 84610999) is 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine?
The canonical SMILES for 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine is Clc1cccc(N2CCC(c3ccc(Br)cc3)C2)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine?
The InChIKey is KKAAUHWJZVFNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN/c17-14-6-4-12(5-7-14)13-8-9-19(11-13)16-3-1-2-15(18)10-16/h1-7,10,13H,8-9,11H2.
What are the key properties of 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine?
3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine has a molecular weight of 336.66 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine is sourced from PubChem (CID 84610999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).