6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C19H9F5N2O2 — CID 155392163

IUPAC6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILES[2H]C([2H])([2H])C1=C(Cc2ccc(C(F)(F)F)c(C#N)n2)C(=O)c2c(F)ccc(F)c2C1=O
InChIInChI=1S/C19H9F5N2O2/c1-8-10(6-9-2-3-11(19(22,23)24)14(7-25)26-9)18(28)16-13(21)5-4-12(20)15(16)17(8)27/h2-5H,6H2,1H3/i1D3
InChIKeyWVDRKOZZYKBEMN-FIBGUPNXSA-N
MW395.30 g/mol
LogP4.19
Rot. Bonds3

About 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile

6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 155392163) has the molecular formula C19H9F5N2O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID155392163
Molecular FormulaC19H9F5N2O2
Molecular Weight395.30 g/mol
Exact Mass395.08
IUPAC Name6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILES[2H]C([2H])([2H])C1=C(Cc2ccc(C(F)(F)F)c(C#N)n2)C(=O)c2c(F)ccc(F)c2C1=O
InChIInChI=1S/C19H9F5N2O2/c1-8-10(6-9-2-3-11(19(22,23)24)14(7-25)26-9)18(28)16-13(21)5-4-12(20)15(16)17(8)27/h2-5H,6H2,1H3/i1D3
InChIKeyWVDRKOZZYKBEMN-FIBGUPNXSA-N
XLogP4.19
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 155392163) is 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile is [2H]C([2H])([2H])C1=C(Cc2ccc(C(F)(F)F)c(C#N)n2)C(=O)c2c(F)ccc(F)c2C1=O.
What is the InChIKey of 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is WVDRKOZZYKBEMN-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H9F5N2O2/c1-8-10(6-9-2-3-11(19(22,23)24)14(7-25)26-9)18(28)16-13(21)5-4-12(20)15(16)17(8)27/h2-5H,6H2,1H3/i1D3.
What are the key properties of 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 395.30 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 155392163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).