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

C9H16F3N3O3S — CID 103370014

IUPAC2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CCCS1(=O)=O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c10-9(11,12)7(8(13)15-16)5-14-4-6-2-1-3-19(6,17)18/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyMSHHMKAWIIXIBM-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.08
Rot. Bonds5

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

2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370014) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370014
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CCCS1(=O)=O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c10-9(11,12)7(8(13)15-16)5-14-4-6-2-1-3-19(6,17)18/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyMSHHMKAWIIXIBM-UHFFFAOYSA-N
XLogP0.08
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 ≤ 50.08
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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Related Compounds

3-[(1,1-dioxothiolan-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 81039496
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]propanimidamide
CID 103369937
3,3,3-trifluoro-N'-hydroxy-2-[[(1-methylpiperidin-4-yl)methylamino]methyl]propanimidamide
CID 103369842
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 106136353
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
CID 103369640
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
CID 75453132
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369955
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370014) is 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCC1CCCS1(=O)=O)C(F)(F)F.
What is the InChIKey of 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is MSHHMKAWIIXIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c10-9(11,12)7(8(13)15-16)5-14-4-6-2-1-3-19(6,17)18/h6-7,14,16H,1-5H2,(H2,13,15).
What are the key properties of 2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 303.31 g/mol, XLogP of 0.08, 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-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).