1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine

C19H20BrF3N4O2 — CID 59333337

IUPAC1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
SMILESFC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(Br)n12
InChIInChI=1S/C19H20BrF3N4O2/c20-15-11-25-18-17(24-7-3-9-29-16-4-1-2-8-28-16)26-13-10-12(19(21,22)23)5-6-14(13)27(15)18/h5-6,10-11,16H,1-4,7-9H2,(H,24,26)
InChIKeyFVWKYQALJJYGBM-UHFFFAOYSA-N
MW473.29 g/mol
LogP5.01
Rot. Bonds6

About 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine

1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (PubChem CID 59333337) has the molecular formula C19H20BrF3N4O2 and a molecular weight of 473.29 g/mol. Its IUPAC name is 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.

Molecular Properties

Compound Name1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
PubChem CID59333337
Molecular FormulaC19H20BrF3N4O2
Molecular Weight473.29 g/mol
Exact Mass472.07
IUPAC Name1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
SMILESFC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(Br)n12
InChIInChI=1S/C19H20BrF3N4O2/c20-15-11-25-18-17(24-7-3-9-29-16-4-1-2-8-28-16)26-13-10-12(19(21,22)23)5-6-14(13)27(15)18/h5-6,10-11,16H,1-4,7-9H2,(H,24,26)
InChIKeyFVWKYQALJJYGBM-UHFFFAOYSA-N
XLogP5.01
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The IUPAC name of 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (CID 59333337) is 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.
What is the SMILES notation for 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The canonical SMILES for 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(Br)n12.
What is the InChIKey of 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The InChIKey is FVWKYQALJJYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N4O2/c20-15-11-25-18-17(24-7-3-9-29-16-4-1-2-8-28-16)26-13-10-12(19(21,22)23)5-6-14(13)27(15)18/h5-6,10-11,16H,1-4,7-9H2,(H,24,26).
What are the key properties of 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine has a molecular weight of 473.29 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is sourced from PubChem (CID 59333337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).