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

C7H13F3N4O2 — CID 103369641

IUPAC2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C(N)=O
InChIInChI=1S/C7H13F3N4O2/c1-3(6(12)15)13-2-4(5(11)14-16)7(8,9)10/h3-4,13,16H,2H2,1H3,(H2,11,14)(H2,12,15)
InChIKeyTZLTYOSESVMZTD-UHFFFAOYSA-N
MW242.20 g/mol
LogP-0.63
Rot. Bonds5

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

2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (PubChem CID 103369641) has the molecular formula C7H13F3N4O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.

Molecular Properties

Compound Name2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
PubChem CID103369641
Molecular FormulaC7H13F3N4O2
Molecular Weight242.20 g/mol
Exact Mass242.10
IUPAC Name2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
SMILESCC(NCC(C(N)=NO)C(F)(F)F)C(N)=O
InChIInChI=1S/C7H13F3N4O2/c1-3(6(12)15)13-2-4(5(11)14-16)7(8,9)10/h3-4,13,16H,2H2,1H3,(H2,11,14)(H2,12,15)
InChIKeyTZLTYOSESVMZTD-UHFFFAOYSA-N
XLogP-0.63
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 5-0.63
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]propanamide?
The IUPAC name of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide (CID 103369641) is 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide.
What is the SMILES notation for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The canonical SMILES for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide is CC(NCC(C(N)=NO)C(F)(F)F)C(N)=O.
What is the InChIKey of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
The InChIKey is TZLTYOSESVMZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N4O2/c1-3(6(12)15)13-2-4(5(11)14-16)7(8,9)10/h3-4,13,16H,2H2,1H3,(H2,11,14)(H2,12,15).
What are the key properties of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide?
2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide has a molecular weight of 242.20 g/mol, XLogP of -0.63, 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]propanamide is sourced from PubChem (CID 103369641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).