2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C19H16F4N2O2 — CID 162441631

About 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162441631) has the molecular formula C19H16F4N2O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
• PubChem CID: 162441631
• Molecular Formula: C19H16F4N2O2
• Molecular Weight: 380.34 g/mol
• Exact Mass: 380.11
• IUPAC Name: 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
• SMILES: CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1c(F)cccc1C(F)(F)F)C2
• InChI: InChI=1S/C19H16F4N2O2/c1-17(2)8-18(6-11(7-24)15(17)26)9-25(10-18)16(27)14-12(19(21,22)23)4-3-5-13(14)20/h3-6H,8-10H2,1-2H3
• InChIKey: ODUODTGFLYCSON-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 61.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.34
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?

The IUPAC name of 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162441631) is 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

What is the SMILES notation for 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?

The canonical SMILES for 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)c1c(F)cccc1C(F)(F)F)C2.

What is the InChIKey of 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?

The InChIKey is ODUODTGFLYCSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O2/c1-17(2)8-18(6-11(7-24)15(17)26)9-25(10-18)16(27)14-12(19(21,22)23)4-3-5-13(14)20/h3-6H,8-10H2,1-2H3.

What are the key properties of 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?

2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 380.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-6-(trifluoromethyl)benzoyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162441631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).