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

C9H16F3N3O2 — CID 109471785

IUPACmethyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2/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)
InChIKeyLFLUFXFIZHZMFN-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.67
Rot. Bonds5

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

methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate (PubChem CID 109471785) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
PubChem CID109471785
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Namemethyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2/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)
InChIKeyLFLUFXFIZHZMFN-UHFFFAOYSA-N
XLogP0.67
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.67
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'}

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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?
The IUPAC name of methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate (CID 109471785) is methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)NCCC(F)(F)F.
What is the InChIKey of methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The InChIKey is LFLUFXFIZHZMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/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).
What are the key properties of methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate has a molecular weight of 255.24 g/mol, XLogP of 0.67, 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 is sourced from PubChem (CID 109471785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).