3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide

C7H10F3N5O2 — CID 114183947

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCc1ncon1)C(F)(F)F
InChIInChI=1S/C7H10F3N5O2/c8-7(9,10)4(6(11)14-16)1-12-2-5-13-3-17-15-5/h3-4,12,16H,1-2H2,(H2,11,14)
InChIKeyBSHUTBBCTJMGLP-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.08
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide (PubChem CID 114183947) has the molecular formula C7H10F3N5O2 and a molecular weight of 253.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide
PubChem CID114183947
Molecular FormulaC7H10F3N5O2
Molecular Weight253.18 g/mol
Exact Mass253.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCc1ncon1)C(F)(F)F
InChIInChI=1S/C7H10F3N5O2/c8-7(9,10)4(6(11)14-16)1-12-2-5-13-3-17-15-5/h3-4,12,16H,1-2H2,(H2,11,14)
InChIKeyBSHUTBBCTJMGLP-UHFFFAOYSA-N
XLogP0.08
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide (CID 114183947) is 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide is NC(=NO)C(CNCc1ncon1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide?
The InChIKey is BSHUTBBCTJMGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5O2/c8-7(9,10)4(6(11)14-16)1-12-2-5-13-3-17-15-5/h3-4,12,16H,1-2H2,(H2,11,14).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide has a molecular weight of 253.18 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanimidamide is sourced from PubChem (CID 114183947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).