(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine

C15H20Cl2FNO — CID 66892178

IUPAC(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@H](Oc1c(Cl)ccc(Cl)c1F)[C@H]1CCNC1
InChIInChI=1S/C15H20Cl2FNO/c1-9(2)7-13(10-5-6-19-8-10)20-15-12(17)4-3-11(16)14(15)18/h3-4,9-10,13,19H,5-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyXESITJJMPPTAEI-GWCFXTLKSA-N
MW320.24 g/mol
LogP4.54
Rot. Bonds5

About (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine

(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine (PubChem CID 66892178) has the molecular formula C15H20Cl2FNO and a molecular weight of 320.24 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
PubChem CID66892178
Molecular FormulaC15H20Cl2FNO
Molecular Weight320.24 g/mol
Exact Mass319.09
IUPAC Name(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)C[C@H](Oc1c(Cl)ccc(Cl)c1F)[C@H]1CCNC1
InChIInChI=1S/C15H20Cl2FNO/c1-9(2)7-13(10-5-6-19-8-10)20-15-12(17)4-3-11(16)14(15)18/h3-4,9-10,13,19H,5-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyXESITJJMPPTAEI-GWCFXTLKSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(1S)-1-(3-chloro-2,6-difluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848802
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892688
3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66871319
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)-2-propan-2-yloxyethyl]pyrrolidine
CID 66860095
3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
CID 77163909
(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine
CID 66892587
3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
CID 66891700
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
CID 66891122
3-[(1S)-1-(4-chloro-2,6-difluorophenoxy)propyl]pyrrolidine
CID 66889861
1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone
CID 66892309
2-bromo-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
CID 59536618

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine (CID 66892178) is (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine is CC(C)C[C@H](Oc1c(Cl)ccc(Cl)c1F)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
The InChIKey is XESITJJMPPTAEI-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20Cl2FNO/c1-9(2)7-13(10-5-6-19-8-10)20-15-12(17)4-3-11(16)14(15)18/h3-4,9-10,13,19H,5-8H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine?
(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine has a molecular weight of 320.24 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine is sourced from PubChem (CID 66892178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).