[2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate

C19H20F3NO3S — CID 155434252

IUPAC[2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(C1CCCN1)C(c1cccc(F)c1)c1cccc(F)c1F
InChIInChI=1S/C19H20F3NO3S/c1-27(24,25)26-19(16-9-4-10-23-16)17(12-5-2-6-13(20)11-12)14-7-3-8-15(21)18(14)22/h2-3,5-8,11,16-17,19,23H,4,9-10H2,1H3
InChIKeyUAFVNZUSLDTIRC-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.33
Rot. Bonds6

About [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate

[2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate (PubChem CID 155434252) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate
PubChem CID155434252
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name[2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(C1CCCN1)C(c1cccc(F)c1)c1cccc(F)c1F
InChIInChI=1S/C19H20F3NO3S/c1-27(24,25)26-19(16-9-4-10-23-16)17(12-5-2-6-13(20)11-12)14-7-3-8-15(21)18(14)22/h2-3,5-8,11,16-17,19,23H,4,9-10H2,1H3
InChIKeyUAFVNZUSLDTIRC-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-difluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate;hydrochloride
CID 155434160
[2-(3-fluorophenyl)-2-(2-methylphenyl)-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
CID 134281995
[(1R,2R)-2-(3-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethyl] methanesulfonate
CID 134282127
[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride
CID 155434307
benzyl (2R)-2-[(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
CID 155656442
ethane;(3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 142546484
(R)-(2,3-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 148871488
ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 155698677
(1R,2R)-2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-[(2R)-1-methylpyrrolidin-2-yl]ethanol
CID 170283190
2-(2-fluorophenyl)-2-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 134282165
(1S)-1-(3-fluorophenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106638924
N-[(2,3-difluorophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 63988399

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate?
The IUPAC name of [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate (CID 155434252) is [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate.
What is the SMILES notation for [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate?
The canonical SMILES for [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate is CS(=O)(=O)OC(C1CCCN1)C(c1cccc(F)c1)c1cccc(F)c1F.
What is the InChIKey of [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate?
The InChIKey is UAFVNZUSLDTIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-27(24,25)26-19(16-9-4-10-23-16)17(12-5-2-6-13(20)11-12)14-7-3-8-15(21)18(14)22/h2-3,5-8,11,16-17,19,23H,4,9-10H2,1H3.
What are the key properties of [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate?
[2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate has a molecular weight of 399.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-difluorophenyl)-2-(3-fluorophenyl)-1-pyrrolidin-2-ylethyl] methanesulfonate is sourced from PubChem (CID 155434252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).