3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine

C13H17ClFNO — CID 46219357

IUPAC3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-3-16-5-4-13(9-16,17-2)10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyQGTAGVCGJXMGNS-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine

3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine (PubChem CID 46219357) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
PubChem CID46219357
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-3-16-5-4-13(9-16,17-2)10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3
InChIKeyQGTAGVCGJXMGNS-UHFFFAOYSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine (CID 46219357) is 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine is CCN1CCC(OC)(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The InChIKey is QGTAGVCGJXMGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-16-5-4-13(9-16,17-2)10-6-11(14)8-12(15)7-10/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine has a molecular weight of 257.74 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-1-ethyl-3-methoxypyrrolidine is sourced from PubChem (CID 46219357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).