2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C9H16F3N3O3S — CID 103369755

IUPAC2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c10-9(11,12)7(8(13)15-16)4-14-3-6-1-2-19(17,18)5-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyXMPUHZAFAOHKMK-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.06
Rot. Bonds5

About 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369755) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369755
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c10-9(11,12)7(8(13)15-16)4-14-3-6-1-2-19(17,18)5-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyXMPUHZAFAOHKMK-UHFFFAOYSA-N
XLogP-0.06
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369755) is 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCC1CCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is XMPUHZAFAOHKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c10-9(11,12)7(8(13)15-16)4-14-3-6-1-2-19(17,18)5-6/h6-7,14,16H,1-5H2,(H2,13,15).
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 303.31 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).