3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide

C9H16F3N3OS — CID 103369255

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide
SMILESCN(CC(C(N)=NO)C(F)(F)F)C1CCSC1
InChIInChI=1S/C9H16F3N3OS/c1-15(6-2-3-17-5-6)4-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyXRVCOIRDWZUYTP-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.35
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide (PubChem CID 103369255) has the molecular formula C9H16F3N3OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide
PubChem CID103369255
Molecular FormulaC9H16F3N3OS
Molecular Weight271.31 g/mol
Exact Mass271.10
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide
SMILESCN(CC(C(N)=NO)C(F)(F)F)C1CCSC1
InChIInChI=1S/C9H16F3N3OS/c1-15(6-2-3-17-5-6)4-7(8(13)14-16)9(10,11)12/h6-7,16H,2-5H2,1H3,(H2,13,14)
InChIKeyXRVCOIRDWZUYTP-UHFFFAOYSA-N
XLogP1.35
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide (CID 103369255) is 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide is CN(CC(C(N)=NO)C(F)(F)F)C1CCSC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide?
The InChIKey is XRVCOIRDWZUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3OS/c1-15(6-2-3-17-5-6)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 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide has a molecular weight of 271.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103369255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).