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

C12H18F3N3OS — CID 103369804

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide
SMILESCCCC(NCC(/C(N)=N/O)C(F)(F)F)c1cccs1
InChIInChI=1S/C12H18F3N3OS/c1-2-4-9(10-5-3-6-20-10)17-7-8(11(16)18-19)12(13,14)15/h3,5-6,8-9,17,19H,2,4,7H2,1H3,(H2,16,18)
InChIKeyWPCHIBNSPCQHET-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.10
Rot. Bonds7

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

3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide (PubChem CID 103369804) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide
PubChem CID103369804
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide
SMILESCCCC(NCC(/C(N)=N/O)C(F)(F)F)c1cccs1
InChIInChI=1S/C12H18F3N3OS/c1-2-4-9(10-5-3-6-20-10)17-7-8(11(16)18-19)12(13,14)15/h3,5-6,8-9,17,19H,2,4,7H2,1H3,(H2,16,18)
InChIKeyWPCHIBNSPCQHET-UHFFFAOYSA-N
XLogP3.10
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.10
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-ylbutylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide (CID 103369804) is 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide is CCCC(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-ylbutylamino)methyl]propanimidamide?
The InChIKey is WPCHIBNSPCQHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-2-4-9(10-5-3-6-20-10)17-7-8(11(16)18-19)12(13,14)15/h3,5-6,8-9,17,19H,2,4,7H2,1H3,(H2,16,18).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide has a molecular weight of 309.36 g/mol, XLogP of 3.10, 7 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-ylbutylamino)methyl]propanimidamide is sourced from PubChem (CID 103369804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).