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

C8H15F3N4O2 — CID 103369639

IUPACN-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-5(16)14-3-2-13-4-6(7(12)15-17)8(9,10)11/h6,13,17H,2-4H2,1H3,(H2,12,15)(H,14,16)
InChIKeyMDLVCCKGEVTJRS-UHFFFAOYSA-N
MW256.23 g/mol
LogP-0.36
Rot. Bonds6

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

N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide (PubChem CID 103369639) has the molecular formula C8H15F3N4O2 and a molecular weight of 256.23 g/mol. Its IUPAC name is N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide
PubChem CID103369639
Molecular FormulaC8H15F3N4O2
Molecular Weight256.23 g/mol
Exact Mass256.11
IUPAC NameN-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N4O2/c1-5(16)14-3-2-13-4-6(7(12)15-17)8(9,10)11/h6,13,17H,2-4H2,1H3,(H2,12,15)(H,14,16)
InChIKeyMDLVCCKGEVTJRS-UHFFFAOYSA-N
XLogP-0.36
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide (CID 103369639) is N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide is CC(=O)NCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide?
The InChIKey is MDLVCCKGEVTJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N4O2/c1-5(16)14-3-2-13-4-6(7(12)15-17)8(9,10)11/h6,13,17H,2-4H2,1H3,(H2,12,15)(H,14,16).
What are the key properties of N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide?
N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide has a molecular weight of 256.23 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide is sourced from PubChem (CID 103369639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).