2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C16H22F4N2O4 — CID 171558887

IUPAC2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.OC1CCOC(CN2CCCC2)C1O
InChIInChI=1S/C10H19NO3.C6H3F4NO/c12-8-3-6-14-9(10(8)13)7-11-4-1-2-5-11;7-6(8,9)4-2-1-3-5(11-4)12-10/h8-10,12-13H,1-7H2;1-3H
InChIKeyXVAJQGVURBJKPW-UHFFFAOYSA-N
MW382.35 g/mol
LogP1.96
Rot. Bonds3

About 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171558887) has the molecular formula C16H22F4N2O4 and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171558887
Molecular FormulaC16H22F4N2O4
Molecular Weight382.35 g/mol
Exact Mass382.15
IUPAC Name2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.OC1CCOC(CN2CCCC2)C1O
InChIInChI=1S/C10H19NO3.C6H3F4NO/c12-8-3-6-14-9(10(8)13)7-11-4-1-2-5-11;7-6(8,9)4-2-1-3-5(11-4)12-10/h8-10,12-13H,1-7H2;1-3H
InChIKeyXVAJQGVURBJKPW-UHFFFAOYSA-N
XLogP1.96
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5S)-5-[[6-(fluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171556871
lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide
CID 171556977
(3S,4S,5S)-1-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171557089
2-Ethynyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557121
2-(Piperidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557177
(2R,3S,4S,5S)-5-[[6-(difluoromethyl)-2-pyridinyl]oxy]-2-(hydroxymethyl)-1-methylpiperidine-3,4-diol
CID 171557231
N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557262
(2R,3R,4S,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557268
(2R,3R,4S,5S)-2-[(2-methylidenepyrrolidin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557355
(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557409
(2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557819
2-Methoxy-6-(trifluoromethyl)pyridine;2-methyloxane-3,4-diol
CID 171557829

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171558887) is 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is FOc1cccc(C(F)(F)F)n1.OC1CCOC(CN2CCCC2)C1O.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is XVAJQGVURBJKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.C6H3F4NO/c12-8-3-6-14-9(10(8)13)7-11-4-1-2-5-11;7-6(8,9)4-2-1-3-5(11-4)12-10/h8-10,12-13H,1-7H2;1-3H.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 382.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171558887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).