3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide

C11H16F3N3OS — CID 103369789

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide
SMILESCCC(NCC(/C(N)=N/O)C(F)(F)F)c1cccs1
InChIInChI=1S/C11H16F3N3OS/c1-2-8(9-4-3-5-19-9)16-6-7(10(15)17-18)11(12,13)14/h3-5,7-8,16,18H,2,6H2,1H3,(H2,15,17)
InChIKeyHFOJXXNGODCKSG-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.71
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide (PubChem CID 103369789) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide
PubChem CID103369789
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide
SMILESCCC(NCC(/C(N)=N/O)C(F)(F)F)c1cccs1
InChIInChI=1S/C11H16F3N3OS/c1-2-8(9-4-3-5-19-9)16-6-7(10(15)17-18)11(12,13)14/h3-5,7-8,16,18H,2,6H2,1H3,(H2,15,17)
InChIKeyHFOJXXNGODCKSG-UHFFFAOYSA-N
XLogP2.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide (CID 103369789) is 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide is CCC(NCC(/C(N)=N/O)C(F)(F)F)c1cccs1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide?
The InChIKey is HFOJXXNGODCKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-2-8(9-4-3-5-19-9)16-6-7(10(15)17-18)11(12,13)14/h3-5,7-8,16,18H,2,6H2,1H3,(H2,15,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide has a molecular weight of 295.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide is sourced from PubChem (CID 103369789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).