6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde

C34H20F6N4O7 — CID 159730708

About 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde

6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde (PubChem CID 159730708) has the molecular formula C34H20F6N4O7 and a molecular weight of 710.54 g/mol. Its IUPAC name is 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde.

Molecular Properties

• Compound Name: 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde
• PubChem CID: 159730708
• Molecular Formula: C34H20F6N4O7
• Molecular Weight: 710.54 g/mol
• Exact Mass: 710.12
• IUPAC Name: 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde
• SMILES: N#CC1=C(N)Oc2cc3c(cc2C1c1cc(F)c(F)c(F)c1)OCO3.N#CCC#N.O=Cc1cc(F)c(F)c(F)c1.Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H9F3N2O3.C7H3F3O.C7H6O3.C3H2N2/c18-10-1-7(2-11(19)16(10)20)15-8-3-13-14(24-6-23-13)4-12(8)25-17(22)9(15)5-21;8-5-1-4(3-11)2-6(9)7(5)10;8-5-1-2-6-7(3-5)10-4-9-6;4-2-1-3-5/h1-4,15H,6,22H2;1-3H;1-3,8H,4H2;1H2
• InChIKey: NBEVVHCBCMOWAA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 180.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.54
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde?

The IUPAC name of 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde (CID 159730708) is 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde.

What is the SMILES notation for 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde?

The canonical SMILES for 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde is N#CC1=C(N)Oc2cc3c(cc2C1c1cc(F)c(F)c(F)c1)OCO3.N#CCC#N.O=Cc1cc(F)c(F)c(F)c1.Oc1ccc2c(c1)OCO2.

What is the InChIKey of 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde?

The InChIKey is NBEVVHCBCMOWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O3.C7H3F3O.C7H6O3.C3H2N2/c18-10-1-7(2-11(19)16(10)20)15-8-3-13-14(24-6-23-13)4-12(8)25-17(22)9(15)5-21;8-5-1-4(3-11)2-6(9)7(5)10;8-5-1-2-6-7(3-5)10-4-9-6;4-2-1-3-5/h1-4,15H,6,22H2;1-3H;1-3,8H,4H2;1H2.

What are the key properties of 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde?

6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde has a molecular weight of 710.54 g/mol, XLogP of 6.51, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-8-(3,4,5-trifluorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile;1,3-benzodioxol-5-ol;propanedinitrile;3,4,5-trifluorobenzaldehyde is sourced from PubChem (CID 159730708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).