methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate

C8H13F3N4O3 — CID 54294108

IUPACmethyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate
SMILESCOC(=NC(=O)NC(C)C)NC(=O)NC(F)(F)F
InChIInChI=1S/C8H13F3N4O3/c1-4(2)12-5(16)13-7(18-3)14-6(17)15-8(9,10)11/h4H,1-3H3,(H3,12,13,14,15,16,17)
InChIKeyRZOOUCMIMYPRFB-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.93
Rot. Bonds1

About methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate

methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate (PubChem CID 54294108) has the molecular formula C8H13F3N4O3 and a molecular weight of 270.21 g/mol. Its IUPAC name is methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate
PubChem CID54294108
Molecular FormulaC8H13F3N4O3
Molecular Weight270.21 g/mol
Exact Mass270.09
IUPAC Namemethyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate
SMILESCOC(=NC(=O)NC(C)C)NC(=O)NC(F)(F)F
InChIInChI=1S/C8H13F3N4O3/c1-4(2)12-5(16)13-7(18-3)14-6(17)15-8(9,10)11/h4H,1-3H3,(H3,12,13,14,15,16,17)
InChIKeyRZOOUCMIMYPRFB-UHFFFAOYSA-N
XLogP0.93
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.93
H-Bond Donors ≤ 53
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate?
The IUPAC name of methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate (CID 54294108) is methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate is COC(=NC(=O)NC(C)C)NC(=O)NC(F)(F)F.
What is the InChIKey of methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate?
The InChIKey is RZOOUCMIMYPRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O3/c1-4(2)12-5(16)13-7(18-3)14-6(17)15-8(9,10)11/h4H,1-3H3,(H3,12,13,14,15,16,17).
What are the key properties of methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate?
methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate has a molecular weight of 270.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate is sourced from PubChem (CID 54294108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).