N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C18H28F4N4O5 — CID 171557262

IUPACN-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC.CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1.[H]/N=C/C(=C\N)NC=O
InChIInChI=1S/C6H3F4NO.C6H12O3.C4H7N3O.C2H6/c7-6(8,9)4-2-1-3-5(11-4)12-10;1-4-6(8)5(7)2-3-9-4;5-1-4(2-6)7-3-8;1-2/h1-3H;4-8H,2-3H2,1H3;1-3,5H,6H2,(H,7,8);1-2H3/b;;4-2+,5-1+;
InChIKeyZYSCSLATTIMMAF-KLUNIDBWSA-N
MW456.44 g/mol
LogP2.09
Rot. Bonds4

About N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171557262) has the molecular formula C18H28F4N4O5 and a molecular weight of 456.44 g/mol. Its IUPAC name is N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound NameN-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171557262
Molecular FormulaC18H28F4N4O5
Molecular Weight456.44 g/mol
Exact Mass456.20
IUPAC NameN-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC.CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1.[H]/N=C/C(=C\N)NC=O
InChIInChI=1S/C6H3F4NO.C6H12O3.C4H7N3O.C2H6/c7-6(8,9)4-2-1-3-5(11-4)12-10;1-4-6(8)5(7)2-3-9-4;5-1-4(2-6)7-3-8;1-2/h1-3H;4-8H,2-3H2,1H3;1-3,5H,6H2,(H,7,8);1-2H3/b;;4-2+,5-1+;
InChIKeyZYSCSLATTIMMAF-KLUNIDBWSA-N
XLogP2.09
TPSA150.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(Piperidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171557177
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
2-[2-(2-aminoethoxy)ethoxy]-N-[(3,4-dihydroxyoxan-2-yl)methyl]acetamide;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558212
Ethane;2-ethyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558525
2-Methyloxane-3,4-diol;prop-1-yne;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558771
2-(Pyrrolidin-1-ylmethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 171558887
Methanol;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 177015261
2-Methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 177015515
methyl (NZ)-N'-methyl-N-propylidenecarbamimidate;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 177015799
6-Amino-2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178007713
Ethane;6-ethyl-2-(hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178008461

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171557262) is N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CC.CC1OCCC(O)C1O.FOc1cccc(C(F)(F)F)n1.[H]/N=C/C(=C\N)NC=O.
What is the InChIKey of N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is ZYSCSLATTIMMAF-KLUNIDBWSA-N. The full InChI is InChI=1S/C6H3F4NO.C6H12O3.C4H7N3O.C2H6/c7-6(8,9)4-2-1-3-5(11-4)12-10;1-4-6(8)5(7)2-3-9-4;5-1-4(2-6)7-3-8;1-2/h1-3H;4-8H,2-3H2,1H3;1-3,5H,6H2,(H,7,8);1-2H3/b;;4-2+,5-1+;.
What are the key properties of N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 456.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-iminoprop-1-en-2-yl]formamide;ethane;2-methyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171557262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).