ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate

C8H11F3N2O3 — CID 121229938

IUPACethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate
SMILESCCOC(=O)C1NNC(=O)CC1C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-2-16-7(15)6-4(8(9,10)11)3-5(14)12-13-6/h4,6,13H,2-3H2,1H3,(H,12,14)
InChIKeyQAGZNUZTXXEZBF-UHFFFAOYSA-N
MW240.18 g/mol
LogP0.12
Rot. Bonds2

About ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate

ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate (PubChem CID 121229938) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate
PubChem CID121229938
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Nameethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate
SMILESCCOC(=O)C1NNC(=O)CC1C(F)(F)F
InChIInChI=1S/C8H11F3N2O3/c1-2-16-7(15)6-4(8(9,10)11)3-5(14)12-13-6/h4,6,13H,2-3H2,1H3,(H,12,14)
InChIKeyQAGZNUZTXXEZBF-UHFFFAOYSA-N
XLogP0.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate?
The IUPAC name of ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate (CID 121229938) is ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate is CCOC(=O)C1NNC(=O)CC1C(F)(F)F.
What is the InChIKey of ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate?
The InChIKey is QAGZNUZTXXEZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c1-2-16-7(15)6-4(8(9,10)11)3-5(14)12-13-6/h4,6,13H,2-3H2,1H3,(H,12,14).
What are the key properties of ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate?
ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate has a molecular weight of 240.18 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-4-(trifluoromethyl)diazinane-3-carboxylate is sourced from PubChem (CID 121229938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).