4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C10H15F3N2O — CID 71920050

IUPAC4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(CC(F)(F)F)C2CCCCC2N1
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)6-15-5-9(16)14-7-3-1-2-4-8(7)15/h7-8H,1-6H2,(H,14,16)
InChIKeyPKFAURDILIPACS-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.29
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 71920050) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID71920050
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(CC(F)(F)F)C2CCCCC2N1
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)6-15-5-9(16)14-7-3-1-2-4-8(7)15/h7-8H,1-6H2,(H,14,16)
InChIKeyPKFAURDILIPACS-UHFFFAOYSA-N
XLogP1.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 71920050) is 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(CC(F)(F)F)C2CCCCC2N1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is PKFAURDILIPACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c11-10(12,13)6-15-5-9(16)14-7-3-1-2-4-8(7)15/h7-8H,1-6H2,(H,14,16).
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 236.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 71920050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).