(4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

C15H19F3N2 — CID 162656505

IUPAC(4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESFC(F)(F)CCc1cccc2c1CC[C@@H]1CNCCN21
InChIInChI=1S/C15H19F3N2/c16-15(17,18)7-6-11-2-1-3-14-13(11)5-4-12-10-19-8-9-20(12)14/h1-3,12,19H,4-10H2/t12-/m1/s1
InChIKeyGWBANSGBBGLJLN-GFCCVEGCSA-N
MW284.32 g/mol
LogP2.91
Rot. Bonds2

About (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

(4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (PubChem CID 162656505) has the molecular formula C15H19F3N2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.

Molecular Properties

Compound Name(4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
PubChem CID162656505
Molecular FormulaC15H19F3N2
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESFC(F)(F)CCc1cccc2c1CC[C@@H]1CNCCN21
InChIInChI=1S/C15H19F3N2/c16-15(17,18)7-6-11-2-1-3-14-13(11)5-4-12-10-19-8-9-20(12)14/h1-3,12,19H,4-10H2/t12-/m1/s1
InChIKeyGWBANSGBBGLJLN-GFCCVEGCSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The IUPAC name of (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (CID 162656505) is (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.
What is the SMILES notation for (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The canonical SMILES for (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is FC(F)(F)CCc1cccc2c1CC[C@@H]1CNCCN21.
What is the InChIKey of (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The InChIKey is GWBANSGBBGLJLN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F3N2/c16-15(17,18)7-6-11-2-1-3-14-13(11)5-4-12-10-19-8-9-20(12)14/h1-3,12,19H,4-10H2/t12-/m1/s1.
What are the key properties of (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
(4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline has a molecular weight of 284.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-(3,3,3-trifluoropropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is sourced from PubChem (CID 162656505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).