methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C18H27F4N3O5 — CID 177015799

IUPACmethyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC/C=N\C(=N\C)OC.CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C6H3F4NO.C6H12N2O.C6H12O3/c7-6(8,9)4-2-1-3-5(11-4)12-10;1-4-5-8-6(7-2)9-3;1-4-6(8)5(7)2-3-9-4/h1-3H;5H,4H2,1-3H3;4-8H,2-3H2,1H3/b;7-6-,8-5-;
InChIKeyBRGOUGKUCBOYJI-FEDOYRPGSA-N
MW441.42 g/mol
LogP2.98
Rot. Bonds2

About methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 177015799) has the molecular formula C18H27F4N3O5 and a molecular weight of 441.42 g/mol. Its IUPAC name is methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Namemethyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID177015799
Molecular FormulaC18H27F4N3O5
Molecular Weight441.42 g/mol
Exact Mass441.19
IUPAC Namemethyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC/C=N\C(=N\C)OC.CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C6H3F4NO.C6H12N2O.C6H12O3/c7-6(8,9)4-2-1-3-5(11-4)12-10;1-4-5-8-6(7-2)9-3;1-4-6(8)5(7)2-3-9-4/h1-3H;5H,4H2,1-3H3;4-8H,2-3H2,1H3/b;7-6-,8-5-;
InChIKeyBRGOUGKUCBOYJI-FEDOYRPGSA-N
XLogP2.98
TPSA105.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(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
(2R,3R,4S,5R,6R)-2,6-dimethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557033
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
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,5R,6R)-2-methyl-6-propa-1,2-dienyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557276
(2R,3R,4S,5R,6R)-6-(3-hydroxyprop-1-ynyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557315
2-Methoxy-6-(trifluoromethyl)pyridine;2-methyloxane-3,4-diol
CID 171557829
2-(Hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558027
2-(Aminomethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558141
(2R,3R,4S,5R,6R)-6-ethyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558294
Ethane;2-ethyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558525

Frequently Asked Questions

What is the IUPAC name of methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 177015799) is methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CC/C=N\C(=N\C)OC.CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is BRGOUGKUCBOYJI-FEDOYRPGSA-N. The full InChI is InChI=1S/C6H3F4NO.C6H12N2O.C6H12O3/c7-6(8,9)4-2-1-3-5(11-4)12-10;1-4-5-8-6(7-2)9-3;1-4-6(8)5(7)2-3-9-4/h1-3H;5H,4H2,1-3H3;4-8H,2-3H2,1H3/b;7-6-,8-5-;.
What are the key properties of methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 441.42 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 177015799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).