ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate

C10H15F3N2O6 — CID 174359195

IUPACethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate
SMILESCCOC(=O)N(C(=O)OCC)N(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3N2O6/c1-4-19-7(16)14(8(17)20-5-2)15(10(11,12)13)9(18)21-6-3/h4-6H2,1-3H3
InChIKeyCDGOHUWLGIDHBP-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.49
Rot. Bonds3

About ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate

ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate (PubChem CID 174359195) has the molecular formula C10H15F3N2O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate
PubChem CID174359195
Molecular FormulaC10H15F3N2O6
Molecular Weight316.23 g/mol
Exact Mass316.09
IUPAC Nameethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate
SMILESCCOC(=O)N(C(=O)OCC)N(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3N2O6/c1-4-19-7(16)14(8(17)20-5-2)15(10(11,12)13)9(18)21-6-3/h4-6H2,1-3H3
InChIKeyCDGOHUWLGIDHBP-UHFFFAOYSA-N
XLogP2.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate?
The IUPAC name of ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate (CID 174359195) is ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate.
What is the SMILES notation for ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate?
The canonical SMILES for ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate is CCOC(=O)N(C(=O)OCC)N(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate?
The InChIKey is CDGOHUWLGIDHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O6/c1-4-19-7(16)14(8(17)20-5-2)15(10(11,12)13)9(18)21-6-3/h4-6H2,1-3H3.
What are the key properties of ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate?
ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate has a molecular weight of 316.23 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[bis(ethoxycarbonyl)amino]-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 174359195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).