diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

C20H22F3I3N4O2 — CID 172984312

IUPACdiiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCI.Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.Cc1ccc(/C(N)=N/O)cc1.ICI
InChIInChI=1S/C10H7F3N2O.C8H10N2O.CH2I2.CH3I/c1-6-2-4-7(5-3-6)8-14-9(16-15-8)10(11,12)13;1-6-2-4-7(5-3-6)8(9)10-11;2-1-3;1-2/h2-5H,1H3;2-5,11H,1H3,(H2,9,10);1H2;1H3
InChIKeyLXSBLMOQEISSBZ-UHFFFAOYSA-N
MW788.13 g/mol
LogP7.02
Rot. Bonds2

About diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 172984312) has the molecular formula C20H22F3I3N4O2 and a molecular weight of 788.13 g/mol. Its IUPAC name is diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Namediiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID172984312
Molecular FormulaC20H22F3I3N4O2
Molecular Weight788.13 g/mol
Exact Mass787.88
IUPAC Namediiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCI.Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.Cc1ccc(/C(N)=N/O)cc1.ICI
InChIInChI=1S/C10H7F3N2O.C8H10N2O.CH2I2.CH3I/c1-6-2-4-7(5-3-6)8-14-9(16-15-8)10(11,12)13;1-6-2-4-7(5-3-6)8(9)10-11;2-1-3;1-2/h2-5H,1H3;2-5,11H,1H3,(H2,9,10);1H2;1H3
InChIKeyLXSBLMOQEISSBZ-UHFFFAOYSA-N
XLogP7.02
TPSA97.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.13
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]hydroxylamine
CID 137313932
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
(2-methyl-1,3-thiazol-4-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 139340906
[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
CID 142514896
1-(5-methyl-2-pyridinyl)-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 176889416
1,2-oxazol-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 150181087
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
4-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentanamide
CID 178181266
(3-methyl-4-pyridinyl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 139340737
N-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-imine
CID 159614709
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727

Frequently Asked Questions

What is the IUPAC name of diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 172984312) is diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is CI.Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.Cc1ccc(/C(N)=N/O)cc1.ICI.
What is the InChIKey of diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is LXSBLMOQEISSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O.C8H10N2O.CH2I2.CH3I/c1-6-2-4-7(5-3-6)8-14-9(16-15-8)10(11,12)13;1-6-2-4-7(5-3-6)8(9)10-11;2-1-3;1-2/h2-5H,1H3;2-5,11H,1H3,(H2,9,10);1H2;1H3.
What are the key properties of diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 788.13 g/mol, XLogP of 7.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diiodomethane;N'-hydroxy-4-methylbenzenecarboximidamide;iodomethane;3-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 172984312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).