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

C19H18F2N2O2 — CID 162441800

IUPAC2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C(F)c1ccccc1F)C2
InChIInChI=1S/C19H18F2N2O2/c1-18(2)9-19(7-12(8-22)16(18)24)10-23(11-19)17(25)15(21)13-5-3-4-6-14(13)20/h3-7,15H,9-11H2,1-2H3
InChIKeyDZSCZKXXAZIEFA-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.11
Rot. Bonds2

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

2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162441800) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162441800
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C(F)c1ccccc1F)C2
InChIInChI=1S/C19H18F2N2O2/c1-18(2)9-19(7-12(8-22)16(18)24)10-23(11-19)17(25)15(21)13-5-3-4-6-14(13)20/h3-7,15H,9-11H2,1-2H3
InChIKeyDZSCZKXXAZIEFA-UHFFFAOYSA-N
XLogP3.11
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162441800) is 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-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)C(F)c1ccccc1F)C2.
What is the InChIKey of 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is DZSCZKXXAZIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-18(2)9-19(7-12(8-22)16(18)24)10-23(11-19)17(25)15(21)13-5-3-4-6-14(13)20/h3-7,15H,9-11H2,1-2H3.
What are the key properties of 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 344.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-(2-fluorophenyl)acetyl]-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162441800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).