1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

C6H9F3N2O — CID 115370911

IUPAC1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1CC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)4-11-3-1-2-10-5(11)12/h1-4H2,(H,10,12)
InChIKeyTWRLOJGAAVMQPB-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.96
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (PubChem CID 115370911) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
PubChem CID115370911
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1CC(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)4-11-3-1-2-10-5(11)12/h1-4H2,(H,10,12)
InChIKeyTWRLOJGAAVMQPB-UHFFFAOYSA-N
XLogP0.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (CID 115370911) is 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is O=C1NCCCN1CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The InChIKey is TWRLOJGAAVMQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c7-6(8,9)4-11-3-1-2-10-5(11)12/h1-4H2,(H,10,12).
What are the key properties of 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one has a molecular weight of 182.14 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 115370911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).