(2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one

C16H21F3N2O2 — CID 96570259

IUPAC(2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)[C@H]1CN(C(=O)[C@H](C)OCC(F)(F)F)c2ccccc2N1
InChIInChI=1S/C16H21F3N2O2/c1-10(2)13-8-21(14-7-5-4-6-12(14)20-13)15(22)11(3)23-9-16(17,18)19/h4-7,10-11,13,20H,8-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyWOXHRZVOFHRAHY-WCQYABFASA-N
MW330.35 g/mol
LogP3.44
Rot. Bonds4

About (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one

(2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 96570259) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID96570259
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name(2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)[C@H]1CN(C(=O)[C@H](C)OCC(F)(F)F)c2ccccc2N1
InChIInChI=1S/C16H21F3N2O2/c1-10(2)13-8-21(14-7-5-4-6-12(14)20-13)15(22)11(3)23-9-16(17,18)19/h4-7,10-11,13,20H,8-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyWOXHRZVOFHRAHY-WCQYABFASA-N
XLogP3.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one (CID 96570259) is (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one is CC(C)[C@H]1CN(C(=O)[C@H](C)OCC(F)(F)F)c2ccccc2N1.
What is the InChIKey of (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is WOXHRZVOFHRAHY-WCQYABFASA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10(2)13-8-21(14-7-5-4-6-12(14)20-13)15(22)11(3)23-9-16(17,18)19/h4-7,10-11,13,20H,8-9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one?
(2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 330.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 96570259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).