N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid

C8H15F3N4O3 — CID 87662239

IUPACN-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCN=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N4O.C2HF3O2/c1-5(11)9-3-2-4-10-6(7)8;3-2(4,5)1(6)7/h2-4H2,1H3,(H,9,11)(H4,7,8,10);(H,6,7)
InChIKeyVUTMJVSXEZIOEX-UHFFFAOYSA-N
MW272.23 g/mol
LogP-0.58
Rot. Bonds4

About N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid

N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87662239) has the molecular formula C8H15F3N4O3 and a molecular weight of 272.23 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87662239
Molecular FormulaC8H15F3N4O3
Molecular Weight272.23 g/mol
Exact Mass272.11
IUPAC NameN-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCN=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N4O.C2HF3O2/c1-5(11)9-3-2-4-10-6(7)8;3-2(4,5)1(6)7/h2-4H2,1H3,(H,9,11)(H4,7,8,10);(H,6,7)
InChIKeyVUTMJVSXEZIOEX-UHFFFAOYSA-N
XLogP-0.58
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

Analyze N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid (CID 87662239) is N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCCN=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VUTMJVSXEZIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O.C2HF3O2/c1-5(11)9-3-2-4-10-6(7)8;3-2(4,5)1(6)7/h2-4H2,1H3,(H,9,11)(H4,7,8,10);(H,6,7).
What are the key properties of N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid?
N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 272.23 g/mol, XLogP of -0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87662239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).