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

C8H13F3N2O — CID 178098832

IUPAC1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESCCN1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C8H13F3N2O/c1-2-12-4-3-5-13(7(12)14)6-8(9,10)11/h2-6H2,1H3
InChIKeyYLENZMLJVGMLIQ-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.70
Rot. Bonds2

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

1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (PubChem CID 178098832) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
PubChem CID178098832
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESCCN1CCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C8H13F3N2O/c1-2-12-4-3-5-13(7(12)14)6-8(9,10)11/h2-6H2,1H3
InChIKeyYLENZMLJVGMLIQ-UHFFFAOYSA-N
XLogP1.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (CID 178098832) is 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is CCN1CCCN(CC(F)(F)F)C1=O.
What is the InChIKey of 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The InChIKey is YLENZMLJVGMLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-2-12-4-3-5-13(7(12)14)6-8(9,10)11/h2-6H2,1H3.
What are the key properties of 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one has a molecular weight of 210.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 178098832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).