(4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide

C15H15F3N2O2 — CID 7472763

IUPAC(4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
SMILESO=[N+]1C=C(c2cccc(C(F)(F)F)c2)N([O-])[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)11-5-3-4-10(8-11)14-9-19(21)12-6-1-2-7-13(12)20(14)22/h3-5,8-9,12-13H,1-2,6-7H2/t12-,13+/m1/s1
InChIKeyUCHDVCMPBYBHCV-OLZOCXBDSA-N
MW312.29 g/mol
LogP3.91
Rot. Bonds1

About (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide

(4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide (PubChem CID 7472763) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name(4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
PubChem CID7472763
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name(4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide
SMILESO=[N+]1C=C(c2cccc(C(F)(F)F)c2)N([O-])[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H15F3N2O2/c16-15(17,18)11-5-3-4-10(8-11)14-9-19(21)12-6-1-2-7-13(12)20(14)22/h3-5,8-9,12-13H,1-2,6-7H2/t12-,13+/m1/s1
InChIKeyUCHDVCMPBYBHCV-OLZOCXBDSA-N
XLogP3.91
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The IUPAC name of (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide (CID 7472763) is (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide.
What is the SMILES notation for (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The canonical SMILES for (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide is O=[N+]1C=C(c2cccc(C(F)(F)F)c2)N([O-])[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
The InChIKey is UCHDVCMPBYBHCV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c16-15(17,18)11-5-3-4-10(8-11)14-9-19(21)12-6-1-2-7-13(12)20(14)22/h3-5,8-9,12-13H,1-2,6-7H2/t12-,13+/m1/s1.
What are the key properties of (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide?
(4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide has a molecular weight of 312.29 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-oxido-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 7472763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).