2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide

C6H11F3N4O2 — CID 103369567

IUPAC2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
SMILESNC(=O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C6H11F3N4O2/c7-6(8,9)3(5(11)13-15)1-12-2-4(10)14/h3,12,15H,1-2H2,(H2,10,14)(H2,11,13)
InChIKeySSWKEGFPQFMWCE-UHFFFAOYSA-N
MW228.17 g/mol
LogP-1.01
Rot. Bonds5

About 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide

2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide (PubChem CID 103369567) has the molecular formula C6H11F3N4O2 and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide.

Molecular Properties

Compound Name2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
PubChem CID103369567
Molecular FormulaC6H11F3N4O2
Molecular Weight228.17 g/mol
Exact Mass228.08
IUPAC Name2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide
SMILESNC(=O)CNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C6H11F3N4O2/c7-6(8,9)3(5(11)13-15)1-12-2-4(10)14/h3,12,15H,1-2H2,(H2,10,14)(H2,11,13)
InChIKeySSWKEGFPQFMWCE-UHFFFAOYSA-N
XLogP-1.01
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
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 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The IUPAC name of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide (CID 103369567) is 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide.
What is the SMILES notation for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The canonical SMILES for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide is NC(=O)CNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
The InChIKey is SSWKEGFPQFMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N4O2/c7-6(8,9)3(5(11)13-15)1-12-2-4(10)14/h3,12,15H,1-2H2,(H2,10,14)(H2,11,13).
What are the key properties of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide?
2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide has a molecular weight of 228.17 g/mol, XLogP of -1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]acetamide is sourced from PubChem (CID 103369567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).