2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C16H11F3N4O2 — CID 3372312

IUPAC2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#CC12C(N)=NC3(OCCO3)C1(C#N)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O2/c17-15(18,19)10-3-1-9(2-4-10)11-13(7-20)12(22)23-16(14(11,13)8-21)24-5-6-25-16/h1-4,11H,5-6H2,(H2,22,23)
InChIKeyRWYMCPTVBBHQNJ-UHFFFAOYSA-N
MW348.28 g/mol
LogP1.89
Rot. Bonds1

About 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3372312) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID3372312
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#CC12C(N)=NC3(OCCO3)C1(C#N)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O2/c17-15(18,19)10-3-1-9(2-4-10)11-13(7-20)12(22)23-16(14(11,13)8-21)24-5-6-25-16/h1-4,11H,5-6H2,(H2,22,23)
InChIKeyRWYMCPTVBBHQNJ-UHFFFAOYSA-N
XLogP1.89
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile 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 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3372312) is 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is N#CC12C(N)=NC3(OCCO3)C1(C#N)C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is RWYMCPTVBBHQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-15(18,19)10-3-1-9(2-4-10)11-13(7-20)12(22)23-16(14(11,13)8-21)24-5-6-25-16/h1-4,11H,5-6H2,(H2,22,23).
What are the key properties of 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 348.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3372312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).