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

C8H13F3N4O3 — CID 21442012

IUPACmethyl N-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC(C)C)C(=O)NC(F)(F)F
InChIInChI=1S/C8H13F3N4O3/c1-4(2)13-6(16)15(5(12)18-3)7(17)14-8(9,10)11/h4,12H,1-3H3,(H,13,16)(H,14,17)/b12-5-
InChIKeyCYUXJIDDEDCGBM-XGICHPGQSA-N
MW270.21 g/mol
LogP1.22
Rot. Bonds1

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

methyl N-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate (PubChem CID 21442012) 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 CID21442012
Molecular FormulaC8H13F3N4O3
Molecular Weight270.21 g/mol
Exact Mass270.09
IUPAC Namemethyl N-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NC(C)C)C(=O)NC(F)(F)F
InChIInChI=1S/C8H13F3N4O3/c1-4(2)13-6(16)15(5(12)18-3)7(17)14-8(9,10)11/h4,12H,1-3H3,(H,13,16)(H,14,17)/b12-5-
InChIKeyCYUXJIDDEDCGBM-XGICHPGQSA-N
XLogP1.22
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze methyl N-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 21442012) 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 [H]/N=C(\OC)N(C(=O)NC(C)C)C(=O)NC(F)(F)F.
What is the InChIKey of methyl N-(propan-2-ylcarbamoyl)-N-(trifluoromethylcarbamoyl)carbamimidate?
The InChIKey is CYUXJIDDEDCGBM-XGICHPGQSA-N. The full InChI is InChI=1S/C8H13F3N4O3/c1-4(2)13-6(16)15(5(12)18-3)7(17)14-8(9,10)11/h4,12H,1-3H3,(H,13,16)(H,14,17)/b12-5-.
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 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 4 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 21442012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).