ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one

C10H17F3N2O — CID 178098906

IUPACethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one
SMILESCC.CN1C(=O)N(CC(F)(F)F)CC12CC2
InChIInChI=1S/C8H11F3N2O.C2H6/c1-12-6(14)13(5-8(9,10)11)4-7(12)2-3-7;1-2/h2-5H2,1H3;1-2H3
InChIKeyVYJJTLUVNOUZMG-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.47
Rot. Bonds1

About ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one

ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 178098906) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Nameethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID178098906
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Nameethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one
SMILESCC.CN1C(=O)N(CC(F)(F)F)CC12CC2
InChIInChI=1S/C8H11F3N2O.C2H6/c1-12-6(14)13(5-8(9,10)11)4-7(12)2-3-7;1-2/h2-5H2,1H3;1-2H3
InChIKeyVYJJTLUVNOUZMG-UHFFFAOYSA-N
XLogP2.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one (CID 178098906) is ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one is CC.CN1C(=O)N(CC(F)(F)F)CC12CC2.
What is the InChIKey of ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is VYJJTLUVNOUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O.C2H6/c1-12-6(14)13(5-8(9,10)11)4-7(12)2-3-7;1-2/h2-5H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one?
ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 238.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 178098906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).