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

C17H13F3N4O2 — CID 3373160

IUPAC2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC1COC2(N=C(N)C3(C#N)C(c4ccccc4C(F)(F)F)C23C#N)O1
InChIInChI=1S/C17H13F3N4O2/c1-9-6-25-17(26-9)15(8-22)12(14(15,7-21)13(23)24-17)10-4-2-3-5-11(10)16(18,19)20/h2-5,9,12H,6H2,1H3,(H2,23,24)
InChIKeyRMLOXUFELNWABP-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.28
Rot. Bonds1

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

2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 3373160) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID3373160
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCC1COC2(N=C(N)C3(C#N)C(c4ccccc4C(F)(F)F)C23C#N)O1
InChIInChI=1S/C17H13F3N4O2/c1-9-6-25-17(26-9)15(8-22)12(14(15,7-21)13(23)24-17)10-4-2-3-5-11(10)16(18,19)20/h2-5,9,12H,6H2,1H3,(H2,23,24)
InChIKeyRMLOXUFELNWABP-UHFFFAOYSA-N
XLogP2.28
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2'-amino-6'-(2-fluorophenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3357248
(1'S,2R,4S,5'R,6'S)-2'-amino-6'-(4-ethoxyphenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7353612
2'-amino-4-methyl-6'-(4-octoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3363454
(1'S,2R,4S,5'R)-2'-amino-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609155
(1'S,2S,4R,5'R,6'S)-2'-amino-6'-benzyl-4,6'-dimethylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8609548
(1R,5R,6R)-2-amino-6-(2-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98400174
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753
(1'R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98067380
(1'R,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98066405
(1'S,5'R,6'R)-2'-amino-6'-(furan-2-yl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7335249
2-amino-4,4-diethoxy-6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3357251
(1'S,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023155

Frequently Asked Questions

What is the IUPAC name of 2'-amino-4-methyl-6'-[2-(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-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 3373160) is 2'-amino-4-methyl-6'-[2-(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-4-methyl-6'-[2-(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-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is CC1COC2(N=C(N)C3(C#N)C(c4ccccc4C(F)(F)F)C23C#N)O1.
What is the InChIKey of 2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is RMLOXUFELNWABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-9-6-25-17(26-9)15(8-22)12(14(15,7-21)13(23)24-17)10-4-2-3-5-11(10)16(18,19)20/h2-5,9,12H,6H2,1H3,(H2,23,24).
What are the key properties of 2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 362.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-4-methyl-6'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 3373160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).