methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate

C12H15F3N4O4 — CID 90192923

IUPACmethyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate
SMILESCOC(=O)NOCc1c(NC(=O)N(C)N)cccc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O4/c1-19(16)10(20)17-9-5-3-4-8(12(13,14)15)7(9)6-23-18-11(21)22-2/h3-5H,6,16H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyLLCRRLDKTHQLMU-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.83
Rot. Bonds4

About methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate

methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate (PubChem CID 90192923) has the molecular formula C12H15F3N4O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate
PubChem CID90192923
Molecular FormulaC12H15F3N4O4
Molecular Weight336.27 g/mol
Exact Mass336.10
IUPAC Namemethyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate
SMILESCOC(=O)NOCc1c(NC(=O)N(C)N)cccc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O4/c1-19(16)10(20)17-9-5-3-4-8(12(13,14)15)7(9)6-23-18-11(21)22-2/h3-5H,6,16H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyLLCRRLDKTHQLMU-UHFFFAOYSA-N
XLogP1.83
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate?
The IUPAC name of methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate (CID 90192923) is methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate.
What is the SMILES notation for methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate?
The canonical SMILES for methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate is COC(=O)NOCc1c(NC(=O)N(C)N)cccc1C(F)(F)F.
What is the InChIKey of methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate?
The InChIKey is LLCRRLDKTHQLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O4/c1-19(16)10(20)17-9-5-3-4-8(12(13,14)15)7(9)6-23-18-11(21)22-2/h3-5H,6,16H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate?
methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate has a molecular weight of 336.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[[amino(methyl)carbamoyl]amino]-6-(trifluoromethyl)phenyl]methoxy]carbamate is sourced from PubChem (CID 90192923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).