3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C15H16F3N5O — CID 25120533

IUPAC3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESNCc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)9-2-3-12-11(6-9)22-13(20-4-1-5-24)14-21-8-10(7-19)23(12)14/h2-3,6,8,24H,1,4-5,7,19H2,(H,20,22)
InChIKeyWQGSXBNYYPJPSQ-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.15
Rot. Bonds5

About 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25120533) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25120533
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESNCc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)9-2-3-12-11(6-9)22-13(20-4-1-5-24)14-21-8-10(7-19)23(12)14/h2-3,6,8,24H,1,4-5,7,19H2,(H,20,22)
InChIKeyWQGSXBNYYPJPSQ-UHFFFAOYSA-N
XLogP2.15
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
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 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25120533) is 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is NCc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is WQGSXBNYYPJPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c16-15(17,18)9-2-3-12-11(6-9)22-13(20-4-1-5-24)14-21-8-10(7-19)23(12)14/h2-3,6,8,24H,1,4-5,7,19H2,(H,20,22).
What are the key properties of 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 339.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25120533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).