(3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine

C17H17ClFNO2 — CID 46215313

IUPAC(3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine
SMILESCN1CC[C@@H](Oc2ccc(Cl)cc2Oc2ccc(F)cc2)C1
InChIInChI=1S/C17H17ClFNO2/c1-20-9-8-15(11-20)22-16-7-2-12(18)10-17(16)21-14-5-3-13(19)4-6-14/h2-7,10,15H,8-9,11H2,1H3/t15-/m1/s1
InChIKeyALNOQQXBAFZIAO-OAHLLOKOSA-N
MW321.78 g/mol
LogP4.35
Rot. Bonds4

About (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine

(3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine (PubChem CID 46215313) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine
PubChem CID46215313
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name(3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine
SMILESCN1CC[C@@H](Oc2ccc(Cl)cc2Oc2ccc(F)cc2)C1
InChIInChI=1S/C17H17ClFNO2/c1-20-9-8-15(11-20)22-16-7-2-12(18)10-17(16)21-14-5-3-13(19)4-6-14/h2-7,10,15H,8-9,11H2,1H3/t15-/m1/s1
InChIKeyALNOQQXBAFZIAO-OAHLLOKOSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-3-(2-(2-chloro-6-fluorophenoxy)-6-fluorophenoxy)pyrrolidine
CID 53319432
1-(2-(4-(4-Chlorophenoxy)phenoxy)ethyl)pyrrolidine
CID 49805178
3-(4-Chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 121418441
1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-
CID 41828
3-(2-(2-Chloro-6-fluorophenoxy)-6-fluorophenoxy)pyrrolidine
CID 51003383
3-(2-(2-Chlorophenoxy)-6-fluorophenoxy)pyrrolidine
CID 53318094
(S)-3-(2-(2-chloro-6-fluorophenoxy)-6-fluorophenoxy)pyrrolidine
CID 53318095
(s)-3-[4-Chloro-2-(4-fluoro-phenoxy)-phenoxy]-pyrrolidine
CID 46215312
US9981909, Example 274
CID 46215314
(r)-3-[4-Chloro-2-(4-fluoro-phenoxy)-phenoxy]-pyrrolidine
CID 58405176
4-(4-Chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine
CID 121418343
3-(4-Chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine
CID 121418549

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine?
The IUPAC name of (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine (CID 46215313) is (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine.
What is the SMILES notation for (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine?
The canonical SMILES for (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine is CN1CC[C@@H](Oc2ccc(Cl)cc2Oc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine?
The InChIKey is ALNOQQXBAFZIAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-20-9-8-15(11-20)22-16-7-2-12(18)10-17(16)21-14-5-3-13(19)4-6-14/h2-7,10,15H,8-9,11H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine?
(3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine has a molecular weight of 321.78 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-chloro-2-(4-fluorophenoxy)phenoxy]-1-methylpyrrolidine is sourced from PubChem (CID 46215313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).