methanidyl-(3,3,3-trifluoropropylamino)azanium

C4H9F3N2 — CID 59074018

IUPACmethanidyl-(3,3,3-trifluoropropylamino)azanium
SMILES[CH2-][NH2+]NCCC(F)(F)F
InChIInChI=1S/C4H9F3N2/c1-8-9-3-2-4(5,6)7/h9H,1-3,8H2
InChIKeyJSCSUSUVVPHKLJ-UHFFFAOYSA-N
MW142.12 g/mol
LogP-0.20
Rot. Bonds3

About methanidyl-(3,3,3-trifluoropropylamino)azanium

methanidyl-(3,3,3-trifluoropropylamino)azanium (PubChem CID 59074018) has the molecular formula C4H9F3N2 and a molecular weight of 142.12 g/mol. Its IUPAC name is methanidyl-(3,3,3-trifluoropropylamino)azanium.

Molecular Properties

Compound Namemethanidyl-(3,3,3-trifluoropropylamino)azanium
PubChem CID59074018
Molecular FormulaC4H9F3N2
Molecular Weight142.12 g/mol
Exact Mass142.07
IUPAC Namemethanidyl-(3,3,3-trifluoropropylamino)azanium
SMILES[CH2-][NH2+]NCCC(F)(F)F
InChIInChI=1S/C4H9F3N2/c1-8-9-3-2-4(5,6)7/h9H,1-3,8H2
InChIKeyJSCSUSUVVPHKLJ-UHFFFAOYSA-N
XLogP-0.20
TPSA28.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methanidyl-(3,3,3-trifluoropropylamino)azanium 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 methanidyl-(3,3,3-trifluoropropylamino)azanium?
The IUPAC name of methanidyl-(3,3,3-trifluoropropylamino)azanium (CID 59074018) is methanidyl-(3,3,3-trifluoropropylamino)azanium.
What is the SMILES notation for methanidyl-(3,3,3-trifluoropropylamino)azanium?
The canonical SMILES for methanidyl-(3,3,3-trifluoropropylamino)azanium is [CH2-][NH2+]NCCC(F)(F)F.
What is the InChIKey of methanidyl-(3,3,3-trifluoropropylamino)azanium?
The InChIKey is JSCSUSUVVPHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F3N2/c1-8-9-3-2-4(5,6)7/h9H,1-3,8H2.
What are the key properties of methanidyl-(3,3,3-trifluoropropylamino)azanium?
methanidyl-(3,3,3-trifluoropropylamino)azanium has a molecular weight of 142.12 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-(3,3,3-trifluoropropylamino)azanium is sourced from PubChem (CID 59074018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).