[(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone

C16H19F3N2O2 — CID 97017229

IUPAC[(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone
SMILESO=C([C@H]1CCCOC1)N1CCN(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)11-20-7-8-21(14-6-2-1-5-13(14)20)15(22)12-4-3-9-23-10-12/h1-2,5-6,12H,3-4,7-11H2/t12-/m0/s1
InChIKeyFQMJRWHSZAYSMD-LBPRGKRZSA-N
MW328.33 g/mol
LogP2.83
Rot. Bonds2

About [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone

[(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone (PubChem CID 97017229) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone
PubChem CID97017229
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name[(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone
SMILESO=C([C@H]1CCCOC1)N1CCN(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)11-20-7-8-21(14-6-2-1-5-13(14)20)15(22)12-4-3-9-23-10-12/h1-2,5-6,12H,3-4,7-11H2/t12-/m0/s1
InChIKeyFQMJRWHSZAYSMD-LBPRGKRZSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone?
The IUPAC name of [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone (CID 97017229) is [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone.
What is the SMILES notation for [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone?
The canonical SMILES for [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone is O=C([C@H]1CCCOC1)N1CCN(CC(F)(F)F)c2ccccc21.
What is the InChIKey of [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone?
The InChIKey is FQMJRWHSZAYSMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)11-20-7-8-21(14-6-2-1-5-13(14)20)15(22)12-4-3-9-23-10-12/h1-2,5-6,12H,3-4,7-11H2/t12-/m0/s1.
What are the key properties of [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone?
[(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone has a molecular weight of 328.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxan-3-yl]-[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methanone is sourced from PubChem (CID 97017229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).