2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline

C17H21F3N2 — CID 134415080

IUPAC2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline
SMILESCC(C)(C)c1ccc2nc(C(C)(C)C)c(C(F)(F)F)nc2c1
InChIInChI=1S/C17H21F3N2/c1-15(2,3)10-7-8-11-12(9-10)22-14(17(18,19)20)13(21-11)16(4,5)6/h7-9H,1-6H3
InChIKeyBTXCHDZPDYGDPU-UHFFFAOYSA-N
MW310.36 g/mol
LogP5.24
Rot. Bonds

About 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline

2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline (PubChem CID 134415080) has the molecular formula C17H21F3N2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline
PubChem CID134415080
Molecular FormulaC17H21F3N2
Molecular Weight310.36 g/mol
Exact Mass310.17
IUPAC Name2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline
SMILESCC(C)(C)c1ccc2nc(C(C)(C)C)c(C(F)(F)F)nc2c1
InChIInChI=1S/C17H21F3N2/c1-15(2,3)10-7-8-11-12(9-10)22-14(17(18,19)20)13(21-11)16(4,5)6/h7-9H,1-6H3
InChIKeyBTXCHDZPDYGDPU-UHFFFAOYSA-N
XLogP5.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.36
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline?
The IUPAC name of 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline (CID 134415080) is 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline is CC(C)(C)c1ccc2nc(C(C)(C)C)c(C(F)(F)F)nc2c1.
What is the InChIKey of 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline?
The InChIKey is BTXCHDZPDYGDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2/c1-15(2,3)10-7-8-11-12(9-10)22-14(17(18,19)20)13(21-11)16(4,5)6/h7-9H,1-6H3.
What are the key properties of 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline?
2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline has a molecular weight of 310.36 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 134415080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).