3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile

C19H9F8NO — CID 155590245

About 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile

3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile (PubChem CID 155590245) has the molecular formula C19H9F8NO and a molecular weight of 419.27 g/mol. Its IUPAC name is 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
• PubChem CID: 155590245
• Molecular Formula: C19H9F8NO
• Molecular Weight: 419.27 g/mol
• Exact Mass: 419.06
• IUPAC Name: 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
• SMILES: N#Cc1cc(F)cc(Oc2ccc3c4c2[C@H](F)C(F)(F)CC4C(F)(F)C3(F)F)c1
• InChI: InChI=1S/C19H9F8NO/c20-9-3-8(7-28)4-10(5-9)29-13-2-1-11-14-12(19(26,27)18(11,24)25)6-17(22,23)16(21)15(13)14/h1-5,12,16H,6H2/t12?,16-/m0/s1
• InChIKey: NBFLWLWFDPLZGV-INSVYWFGSA-N
• XLogP: 6.36
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.27
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile?

The IUPAC name of 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile (CID 155590245) is 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile.

What is the SMILES notation for 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile?

The canonical SMILES for 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile is N#Cc1cc(F)cc(Oc2ccc3c4c2[C@H](F)C(F)(F)CC4C(F)(F)C3(F)F)c1.

What is the InChIKey of 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile?

The InChIKey is NBFLWLWFDPLZGV-INSVYWFGSA-N. The full InChI is InChI=1S/C19H9F8NO/c20-9-3-8(7-28)4-10(5-9)29-13-2-1-11-14-12(19(26,27)18(11,24)25)6-17(22,23)16(21)15(13)14/h1-5,12,16H,6H2/t12?,16-/m0/s1.

What are the key properties of 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile?

3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile has a molecular weight of 419.27 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile is sourced from PubChem (CID 155590245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).