N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine

C8H8F3N5 — CID 135747512

IUPACN-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
SMILESCC/N=C1\N=C(C(F)(F)F)NC2=NC=NC21
InChIInChI=1S/C8H8F3N5/c1-2-12-5-4-6(14-3-13-4)16-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,12,13,14,15,16)
InChIKeyAJIZDODRDZLXCD-UHFFFAOYSA-N
MW231.18 g/mol
LogP0.78
Rot. Bonds1

About N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine

N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine (PubChem CID 135747512) has the molecular formula C8H8F3N5 and a molecular weight of 231.18 g/mol. Its IUPAC name is N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
PubChem CID135747512
Molecular FormulaC8H8F3N5
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC NameN-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
SMILESCC/N=C1\N=C(C(F)(F)F)NC2=NC=NC21
InChIInChI=1S/C8H8F3N5/c1-2-12-5-4-6(14-3-13-4)16-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,12,13,14,15,16)
InChIKeyAJIZDODRDZLXCD-UHFFFAOYSA-N
XLogP0.78
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
The IUPAC name of N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine (CID 135747512) is N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
The canonical SMILES for N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine is CC/N=C1\N=C(C(F)(F)F)NC2=NC=NC21.
What is the InChIKey of N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
The InChIKey is AJIZDODRDZLXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5/c1-2-12-5-4-6(14-3-13-4)16-7(15-5)8(9,10)11/h3-4H,2H2,1H3,(H,12,13,14,15,16).
What are the key properties of N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine?
N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine has a molecular weight of 231.18 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135747512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).