(2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine

C12H15F2NO — CID 22857695

IUPAC(2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-15-6-2-3-9(15)8-16-10-4-5-11(13)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyDMZIGVZLMDFYKV-VIFPVBQESA-N
MW227.25 g/mol
LogP2.44
Rot. Bonds3

About (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine

(2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine (PubChem CID 22857695) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine
PubChem CID22857695
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-15-6-2-3-9(15)8-16-10-4-5-11(13)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1
InChIKeyDMZIGVZLMDFYKV-VIFPVBQESA-N
XLogP2.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine (CID 22857695) is (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine is CN1CCC[C@H]1COc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine?
The InChIKey is DMZIGVZLMDFYKV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F2NO/c1-15-6-2-3-9(15)8-16-10-4-5-11(13)12(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine?
(2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine has a molecular weight of 227.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-difluorophenoxy)methyl]-1-methylpyrrolidine is sourced from PubChem (CID 22857695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).