2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite

C19H20F4N2O4S — CID 145415296

IUPAC2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite
SMILESO=C(COc1ccc(COF)cc1)N1CCCC1.OSc1ncccc1C(F)(F)F
InChIInChI=1S/C13H16FNO3.C6H4F3NOS/c14-18-9-11-3-5-12(6-4-11)17-10-13(16)15-7-1-2-8-15;7-6(8,9)4-2-1-3-10-5(4)12-11/h3-6H,1-2,7-10H2;1-3,11H
InChIKeyDLIHEYDEUOJOLC-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.75
Rot. Bonds6

About 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite

2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite (PubChem CID 145415296) has the molecular formula C19H20F4N2O4S and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite.

Molecular Properties

Compound Name2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite
PubChem CID145415296
Molecular FormulaC19H20F4N2O4S
Molecular Weight448.44 g/mol
Exact Mass448.11
IUPAC Name2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite
SMILESO=C(COc1ccc(COF)cc1)N1CCCC1.OSc1ncccc1C(F)(F)F
InChIInChI=1S/C13H16FNO3.C6H4F3NOS/c14-18-9-11-3-5-12(6-4-11)17-10-13(16)15-7-1-2-8-15;7-6(8,9)4-2-1-3-10-5(4)12-11/h3-6H,1-2,7-10H2;1-3,11H
InChIKeyDLIHEYDEUOJOLC-UHFFFAOYSA-N
XLogP4.75
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78898955
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
CID 155163660
1-piperidin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethanone
CID 115677839
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol
CID 164905979
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-(3-aminopropyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 170879092
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351

Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite?
The IUPAC name of 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite (CID 145415296) is 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite.
What is the SMILES notation for 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite?
The canonical SMILES for 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite is O=C(COc1ccc(COF)cc1)N1CCCC1.OSc1ncccc1C(F)(F)F.
What is the InChIKey of 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite?
The InChIKey is DLIHEYDEUOJOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3.C6H4F3NOS/c14-18-9-11-3-5-12(6-4-11)17-10-13(16)15-7-1-2-8-15;7-6(8,9)4-2-1-3-10-5(4)12-11/h3-6H,1-2,7-10H2;1-3,11H.
What are the key properties of 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite?
2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite has a molecular weight of 448.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite is sourced from PubChem (CID 145415296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).