6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one

C9H11F3N2O — CID 176560466

IUPAC6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one
SMILESCC(C)c1cnc(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F3N2O/c1-5(2)7-4-13-6(8(15)14-7)3-9(10,11)12/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyIVCRPKYUNROBFR-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.00
Rot. Bonds2

About 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one

6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one (PubChem CID 176560466) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one
PubChem CID176560466
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one
SMILESCC(C)c1cnc(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F3N2O/c1-5(2)7-4-13-6(8(15)14-7)3-9(10,11)12/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyIVCRPKYUNROBFR-UHFFFAOYSA-N
XLogP2.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
The IUPAC name of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one (CID 176560466) is 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one.
What is the SMILES notation for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
The canonical SMILES for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one is CC(C)c1cnc(CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
The InChIKey is IVCRPKYUNROBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-5(2)7-4-13-6(8(15)14-7)3-9(10,11)12/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one?
6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one has a molecular weight of 220.19 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrazin-2-one is sourced from PubChem (CID 176560466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).