[3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

C14H18Cl2F3N5O — CID 120753031

IUPAC[3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(CC(F)(F)F)c3ccccc32)no1
InChIInChI=1S/C14H16F3N5O.2ClH/c15-14(16,17)9-22-6-5-21(10-3-1-2-4-11(10)22)8-12-19-13(7-18)23-20-12;;/h1-4H,5-9,18H2;2*1H
InChIKeyOWDKUEIUHQYBFJ-UHFFFAOYSA-N
MW400.23 g/mol
LogP2.76
Rot. Bonds4

About [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

[3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 120753031) has the molecular formula C14H18Cl2F3N5O and a molecular weight of 400.23 g/mol. Its IUPAC name is [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID120753031
Molecular FormulaC14H18Cl2F3N5O
Molecular Weight400.23 g/mol
Exact Mass399.08
IUPAC Name[3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(CC(F)(F)F)c3ccccc32)no1
InChIInChI=1S/C14H16F3N5O.2ClH/c15-14(16,17)9-22-6-5-21(10-3-1-2-4-11(10)22)8-12-19-13(7-18)23-20-12;;/h1-4H,5-9,18H2;2*1H
InChIKeyOWDKUEIUHQYBFJ-UHFFFAOYSA-N
XLogP2.76
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 120753031) is [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is Cl.Cl.NCc1nc(CN2CCN(CC(F)(F)F)c3ccccc32)no1.
What is the InChIKey of [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is OWDKUEIUHQYBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O.2ClH/c15-14(16,17)9-22-6-5-21(10-3-1-2-4-11(10)22)8-12-19-13(7-18)23-20-12;;/h1-4H,5-9,18H2;2*1H.
What are the key properties of [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 400.23 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120753031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).