5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

C13H15F3N2O2S — CID 3252126

IUPAC5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESCS(=O)(=O)N1CC2CCCN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2O2S/c1-21(19,20)18-8-10-3-2-6-17(10)12-7-9(13(14,15)16)4-5-11(12)18/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyMYVHQCYEGTYSRM-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.45
Rot. Bonds1

About 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline

5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (PubChem CID 3252126) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
PubChem CID3252126
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
SMILESCS(=O)(=O)N1CC2CCCN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2O2S/c1-21(19,20)18-8-10-3-2-6-17(10)12-7-9(13(14,15)16)4-5-11(12)18/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyMYVHQCYEGTYSRM-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline (CID 3252126) is 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is CS(=O)(=O)N1CC2CCCN2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
The InChIKey is MYVHQCYEGTYSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-21(19,20)18-8-10-3-2-6-17(10)12-7-9(13(14,15)16)4-5-11(12)18/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline?
5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline has a molecular weight of 320.34 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 3252126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).