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

C9H16F3N3O3S — CID 103369274

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCN(CC(C(N)=NO)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3N3O3S/c1-15(6-2-3-19(17,18)5-6)4-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyKEACAUBYCANHTK-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.03
Rot. Bonds4

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 103369274) 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 CID103369274
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
SMILESCN(CC(C(N)=NO)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3N3O3S/c1-15(6-2-3-19(17,18)5-6)4-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyKEACAUBYCANHTK-UHFFFAOYSA-N
XLogP0.03
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 103369274) 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 CN(CC(C(N)=NO)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is KEACAUBYCANHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c1-15(6-2-3-19(17,18)5-6)4-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14).
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 0.03, 4 rotatable bonds, 2 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 103369274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).