(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'}

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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).