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

C10H18F3N3O2 — CID 109472383

IUPACmethyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)OC
InChIInChI=1S/C10H18F3N3O2/c1-3-14-9(15-6-4-8(17)18-2)16-7-5-10(11,12)13/h3-7H2,1-2H3,(H2,14,15,16)
InChIKeyFHQQOQVPEUXXSR-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.06
Rot. Bonds6

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

methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate (PubChem CID 109472383) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
PubChem CID109472383
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Namemethyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CCC(F)(F)F)NCCC(=O)OC
InChIInChI=1S/C10H18F3N3O2/c1-3-14-9(15-6-4-8(17)18-2)16-7-5-10(11,12)13/h3-7H2,1-2H3,(H2,14,15,16)
InChIKeyFHQQOQVPEUXXSR-UHFFFAOYSA-N
XLogP1.06
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.06
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-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate (CID 109472383) is methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate is CCN/C(=N\CCC(F)(F)F)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
The InChIKey is FHQQOQVPEUXXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-3-14-9(15-6-4-8(17)18-2)16-7-5-10(11,12)13/h3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate has a molecular weight of 269.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 109472383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).