8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one

C13H13F3N2O — CID 115107508

IUPAC8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one
SMILESO=C1NCCN2c3ccc(C(F)(F)F)cc3CCC12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-2-4-10-8(7-9)1-3-11-12(19)17-5-6-18(10)11/h2,4,7,11H,1,3,5-6H2,(H,17,19)
InChIKeyVHHJTNCYDSHFKC-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.96
Rot. Bonds

About 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one

8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one (PubChem CID 115107508) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one.

Molecular Properties

Compound Name8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one
PubChem CID115107508
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one
SMILESO=C1NCCN2c3ccc(C(F)(F)F)cc3CCC12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-2-4-10-8(7-9)1-3-11-12(19)17-5-6-18(10)11/h2,4,7,11H,1,3,5-6H2,(H,17,19)
InChIKeyVHHJTNCYDSHFKC-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one?
The IUPAC name of 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one (CID 115107508) is 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one.
What is the SMILES notation for 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one?
The canonical SMILES for 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one is O=C1NCCN2c3ccc(C(F)(F)F)cc3CCC12.
What is the InChIKey of 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one?
The InChIKey is VHHJTNCYDSHFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)9-2-4-10-8(7-9)1-3-11-12(19)17-5-6-18(10)11/h2,4,7,11H,1,3,5-6H2,(H,17,19).
What are the key properties of 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one?
8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one has a molecular weight of 270.25 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)-1,2,3,4a,5,6-hexahydropyrazino[1,2-a]quinolin-4-one is sourced from PubChem (CID 115107508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).