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

C12H15F2NO — CID 22857693

IUPAC(2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1COc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-15-7-3-4-9(15)8-16-11-6-2-5-10(13)12(11)14/h2,5-6,9H,3-4,7-8H2,1H3/t9-/m0/s1
InChIKeyTVSRYBBMEZFPRX-VIFPVBQESA-N
MW227.25 g/mol
LogP2.44
Rot. Bonds3

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

(2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine (PubChem CID 22857693) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine
PubChem CID22857693
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1COc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-15-7-3-4-9(15)8-16-11-6-2-5-10(13)12(11)14/h2,5-6,9H,3-4,7-8H2,1H3/t9-/m0/s1
InChIKeyTVSRYBBMEZFPRX-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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Related Compounds

N,N-Dimethyl-N-(2-phenoxyethyl)-1-dodecanaminium
CID 3149
(2-Dimethylaminoethoxy)benzene
CID 26050
Diethyl(2-phenoxyethyl)amine
CID 66150
1-(3-Phenoxypropyl)pyrrolidine
CID 2057310
1-[5-(4-Fluorophenoxy)pentyl]pyrrolidine
CID 2248274
1-(2-(4-(4-Fluorophenoxy)phenoxy)ethyl)pyrrolidine
CID 18678268
(S)-1-Methyl-2-phenoxymethyl-pyrrolidine
CID 22857691
Piperidine, 1-(2-phenoxyethyl)-
CID 120169
3-(3-Fluorophenoxy)pyrrolidine
CID 45075501
1-[5-(2-Fluorophenoxy)pentyl]pyrrolidine
CID 2057784
1-[6-(2-Fluorophenoxy)hexyl]pyrrolidine
CID 2059021
[3-(4-Fluoro-phenoxy)-propyl]-dimethyl-amine
CID 11074351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine (CID 22857693) is (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine is CN1CCC[C@H]1COc1cccc(F)c1F.
What is the InChIKey of (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine?
The InChIKey is TVSRYBBMEZFPRX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F2NO/c1-15-7-3-4-9(15)8-16-11-6-2-5-10(13)12(11)14/h2,5-6,9H,3-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine?
(2S)-2-[(2,3-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-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine is sourced from PubChem (CID 22857693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).