methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide

C9H17F3IN3O2 — CID 109471784

IUPACmethyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCCC(F)(F)F.I
InChIInChI=1S/C9H16F3N3O2.HI/c1-13-8(14-5-3-7(16)17-2)15-6-4-9(10,11)12;/h3-6H2,1-2H3,(H2,13,14,15);1H
InChIKeyPXEKBUOPUJATPY-UHFFFAOYSA-N
MW383.15 g/mol
LogP1.28
Rot. Bonds5

About methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 109471784) has the molecular formula C9H17F3IN3O2 and a molecular weight of 383.15 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID109471784
Molecular FormulaC9H17F3IN3O2
Molecular Weight383.15 g/mol
Exact Mass383.03
IUPAC Namemethyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCCC(=O)OC)NCCC(F)(F)F.I
InChIInChI=1S/C9H16F3N3O2.HI/c1-13-8(14-5-3-7(16)17-2)15-6-4-9(10,11)12;/h3-6H2,1-2H3,(H2,13,14,15);1H
InChIKeyPXEKBUOPUJATPY-UHFFFAOYSA-N
XLogP1.28
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 109471784) is methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCCC(=O)OC)NCCC(F)(F)F.I.
What is the InChIKey of methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is PXEKBUOPUJATPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2.HI/c1-13-8(14-5-3-7(16)17-2)15-6-4-9(10,11)12;/h3-6H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 383.15 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 109471784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).