ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C16H25F4NO5 — CID 178008461

IUPACethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC.CCC1CC(O)C(O)C(CO)O1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H16O4.C6H3F4NO.C2H6/c1-2-5-3-6(10)8(11)7(4-9)12-5;7-6(8,9)4-2-1-3-5(11-4)12-10;1-2/h5-11H,2-4H2,1H3;1-3H;1-2H3
InChIKeyMPRFRCRXCLIVSB-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.66
Rot. Bonds3

About ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 178008461) has the molecular formula C16H25F4NO5 and a molecular weight of 387.37 g/mol. Its IUPAC name is ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Nameethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID178008461
Molecular FormulaC16H25F4NO5
Molecular Weight387.37 g/mol
Exact Mass387.17
IUPAC Nameethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC.CCC1CC(O)C(O)C(CO)O1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H16O4.C6H3F4NO.C2H6/c1-2-5-3-6(10)8(11)7(4-9)12-5;7-6(8,9)4-2-1-3-5(11-4)12-10;1-2/h5-11H,2-4H2,1H3;1-3H;1-2H3
InChIKeyMPRFRCRXCLIVSB-UHFFFAOYSA-N
XLogP2.66
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S)-1-fluoro-1-(6-methoxy-2-pyridinyl)propan-2-ol
CID 177855958
(2R,3R,4S,5S)-2-(2-methylprop-2-enyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556566
[(3aS,4R,6R,7S,7aR)-2,2,4-trimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
CID 171556666
(2S,3R,4S,5R,6R)-2-(difluoromethyl)-6-phenyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556684
(2R,3R,4S,5R,6R)-6-[(1S)-1-hydroxyethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556719
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
CID 171556780
lithium (2S,3S,4S)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]pentane-2,3-diol
CID 171556931
4-ethynyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556975
(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy thiohypoiodite;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171556990
(2R,3R,4S,5R,6R)-6-(3-hydroxypropyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557020
(2R,3R,4S,5R,6R)-2,6-dimethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557033

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 178008461) is ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CC.CCC1CC(O)C(O)C(CO)O1.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is MPRFRCRXCLIVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.C6H3F4NO.C2H6/c1-2-5-3-6(10)8(11)7(4-9)12-5;7-6(8,9)4-2-1-3-5(11-4)12-10;1-2/h5-11H,2-4H2,1H3;1-3H;1-2H3.
What are the key properties of ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 387.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 178008461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).