3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine

C13H17ClFNO — CID 46219358

IUPAC3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-3-16-7-6-13(9-16,17-2)10-4-5-12(15)11(14)8-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyQRSJYXHUKNPFII-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine

3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine (PubChem CID 46219358) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
PubChem CID46219358
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C13H17ClFNO/c1-3-16-7-6-13(9-16,17-2)10-4-5-12(15)11(14)8-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyQRSJYXHUKNPFII-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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Related Compounds

3-((4-Chlorophenyl)phenylmethoxy)-1-methylpyrrolidine
CID 201848
2-(3-Chlorophenyl)-3-methyl-1,3-oxazolidine
CID 3045620
Pyrrolidine, 3-(p-chloro-alpha-phenylbenzyloxy)-1-butyl-
CID 3025318
2-(3-Chlorophenyl)-4-propylmorpholine
CID 15006484
Pyrrolidine, 1-(2-(alpha-(p-chlorophenyl)-alpha-methylbenzyloxy)ethyl)-
CID 3025359
Phenethylamine, p-chloro-N,N-dimethyl-beta-methoxy-
CID 3051355
3-(3-Chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 46196348
3-(2,3-Difluorophenyl)-3-methoxy-1-propylpyrrolidine
CID 46196349
3-(3,5-Difluorophenyl)-1-Isopropyl-3-Methoxypyrrolidine
CID 46207636
3-(3,5-Difluorophenyl)-3-methoxy-1-propylpyrrolidine
CID 46207637
3-(3,4-Difluorophenyl)-3-methoxy-1-propylpyrrolidine
CID 46207638
1-Butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine
CID 46207640

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine (CID 46219358) is 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine is CCN1CCC(OC)(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The InChIKey is QRSJYXHUKNPFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-16-7-6-13(9-16,17-2)10-4-5-12(15)11(14)8-10/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine?
3-(3-chloro-4-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-4-fluorophenyl)-1-ethyl-3-methoxypyrrolidine is sourced from PubChem (CID 46219358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).