(3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine

C16H15BrClNO2 — CID 58405096

IUPAC(3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine
SMILESClc1ccc(O[C@H]2CCNC2)c(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrClNO2/c17-11-1-4-13(5-2-11)20-16-9-12(18)3-6-15(16)21-14-7-8-19-10-14/h1-6,9,14,19H,7-8,10H2/t14-/m0/s1
InChIKeyFKBFUDOYSHCOHJ-AWEZNQCLSA-N
MW368.66 g/mol
LogP4.64
Rot. Bonds4

About (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine

(3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine (PubChem CID 58405096) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine
PubChem CID58405096
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Name(3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine
SMILESClc1ccc(O[C@H]2CCNC2)c(Oc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrClNO2/c17-11-1-4-13(5-2-11)20-16-9-12(18)3-6-15(16)21-14-7-8-19-10-14/h1-6,9,14,19H,7-8,10H2/t14-/m0/s1
InChIKeyFKBFUDOYSHCOHJ-AWEZNQCLSA-N
XLogP4.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine?
The IUPAC name of (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine (CID 58405096) is (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine.
What is the SMILES notation for (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine?
The canonical SMILES for (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine is Clc1ccc(O[C@H]2CCNC2)c(Oc2ccc(Br)cc2)c1.
What is the InChIKey of (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine?
The InChIKey is FKBFUDOYSHCOHJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c17-11-1-4-13(5-2-11)20-16-9-12(18)3-6-15(16)21-14-7-8-19-10-14/h1-6,9,14,19H,7-8,10H2/t14-/m0/s1.
What are the key properties of (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine?
(3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine has a molecular weight of 368.66 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-bromophenoxy)-4-chlorophenoxy]pyrrolidine is sourced from PubChem (CID 58405096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).