4,5-bis(trifluoromethyl)-1,3-diazinan-2-one

C6H6F6N2O — CID 123392027

IUPAC4,5-bis(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NCC(C(F)(F)F)C(C(F)(F)F)N1
InChIInChI=1S/C6H6F6N2O/c7-5(8,9)2-1-13-4(15)14-3(2)6(10,11)12/h2-3H,1H2,(H2,13,14,15)
InChIKeyOEHRFTVTUXEZHG-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.41
Rot. Bonds

About 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one

4,5-bis(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 123392027) has the molecular formula C6H6F6N2O and a molecular weight of 236.12 g/mol. Its IUPAC name is 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4,5-bis(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID123392027
Molecular FormulaC6H6F6N2O
Molecular Weight236.12 g/mol
Exact Mass236.04
IUPAC Name4,5-bis(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NCC(C(F)(F)F)C(C(F)(F)F)N1
InChIInChI=1S/C6H6F6N2O/c7-5(8,9)2-1-13-4(15)14-3(2)6(10,11)12/h2-3H,1H2,(H2,13,14,15)
InChIKeyOEHRFTVTUXEZHG-UHFFFAOYSA-N
XLogP1.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one (CID 123392027) is 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one is O=C1NCC(C(F)(F)F)C(C(F)(F)F)N1.
What is the InChIKey of 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is OEHRFTVTUXEZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6N2O/c7-5(8,9)2-1-13-4(15)14-3(2)6(10,11)12/h2-3H,1H2,(H2,13,14,15).
What are the key properties of 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one?
4,5-bis(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 236.12 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 123392027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).