3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine

C13H17F2NO — CID 46219222

IUPAC3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO/c1-3-16-7-6-13(9-16,17-2)10-4-5-11(14)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyICEIQXTWFCODFC-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.53
Rot. Bonds3

About 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine

3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine (PubChem CID 46219222) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine
PubChem CID46219222
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine
SMILESCCN1CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H17F2NO/c1-3-16-7-6-13(9-16,17-2)10-4-5-11(14)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyICEIQXTWFCODFC-UHFFFAOYSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The IUPAC name of 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine (CID 46219222) is 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine is CCN1CCC(OC)(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine?
The InChIKey is ICEIQXTWFCODFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-3-16-7-6-13(9-16,17-2)10-4-5-11(14)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine?
3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine has a molecular weight of 241.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-ethyl-3-methoxypyrrolidine is sourced from PubChem (CID 46219222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).