(3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine

C16H15ClFNO2 — CID 46215312

IUPAC(3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine
SMILESFc1ccc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)cc1
InChIInChI=1S/C16H15ClFNO2/c17-11-1-6-15(21-14-7-8-19-10-14)16(9-11)20-13-4-2-12(18)3-5-13/h1-6,9,14,19H,7-8,10H2/t14-/m0/s1
InChIKeyNQRULKBSOCGWMW-AWEZNQCLSA-N
MW307.75 g/mol
LogP4.01
Rot. Bonds4

About (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine

(3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine (PubChem CID 46215312) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine
PubChem CID46215312
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name(3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine
SMILESFc1ccc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)cc1
InChIInChI=1S/C16H15ClFNO2/c17-11-1-6-15(21-14-7-8-19-10-14)16(9-11)20-13-4-2-12(18)3-5-13/h1-6,9,14,19H,7-8,10H2/t14-/m0/s1
InChIKeyNQRULKBSOCGWMW-AWEZNQCLSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine?
The IUPAC name of (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine (CID 46215312) is (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine.
What is the SMILES notation for (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine?
The canonical SMILES for (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine is Fc1ccc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)cc1.
What is the InChIKey of (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine?
The InChIKey is NQRULKBSOCGWMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-11-1-6-15(21-14-7-8-19-10-14)16(9-11)20-13-4-2-12(18)3-5-13/h1-6,9,14,19H,7-8,10H2/t14-/m0/s1.
What are the key properties of (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine?
(3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine has a molecular weight of 307.75 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]pyrrolidine is sourced from PubChem (CID 46215312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).