2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C9H16F3IN4O — CID 110030387

IUPAC2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCN(/C(N)=N/CC(=O)NCC(F)(F)F)C1CC1.I
InChIInChI=1S/C9H15F3N4O.HI/c1-16(6-2-3-6)8(13)14-4-7(17)15-5-9(10,11)12;/h6H,2-5H2,1H3,(H2,13,14)(H,15,17);1H
InChIKeyIJHAALIJTVPANO-UHFFFAOYSA-N
MW380.15 g/mol
LogP0.69
Rot. Bonds4

About 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 110030387) has the molecular formula C9H16F3IN4O and a molecular weight of 380.15 g/mol. Its IUPAC name is 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID110030387
Molecular FormulaC9H16F3IN4O
Molecular Weight380.15 g/mol
Exact Mass380.03
IUPAC Name2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCN(/C(N)=N/CC(=O)NCC(F)(F)F)C1CC1.I
InChIInChI=1S/C9H15F3N4O.HI/c1-16(6-2-3-6)8(13)14-4-7(17)15-5-9(10,11)12;/h6H,2-5H2,1H3,(H2,13,14)(H,15,17);1H
InChIKeyIJHAALIJTVPANO-UHFFFAOYSA-N
XLogP0.69
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 110030387) is 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CN(/C(N)=N/CC(=O)NCC(F)(F)F)C1CC1.I.
What is the InChIKey of 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is IJHAALIJTVPANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O.HI/c1-16(6-2-3-6)8(13)14-4-7(17)15-5-9(10,11)12;/h6H,2-5H2,1H3,(H2,13,14)(H,15,17);1H.
What are the key properties of 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 380.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 110030387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).