6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile

C19H15F3N2O2 — CID 138970340

IUPAC6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1C(F)(F)F)C2(C#N)C#N
InChIInChI=1S/C19H15F3N2O2/c1-17(2)7-13(25)15-14(8-17)26-16(18(15,9-23)10-24)11-5-3-4-6-12(11)19(20,21)22/h3-6,16H,7-8H2,1-2H3
InChIKeyBTTPUTPOLCYTID-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.45
Rot. Bonds1

About 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile

6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile (PubChem CID 138970340) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
PubChem CID138970340
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1C(F)(F)F)C2(C#N)C#N
InChIInChI=1S/C19H15F3N2O2/c1-17(2)7-13(25)15-14(8-17)26-16(18(15,9-23)10-24)11-5-3-4-6-12(11)19(20,21)22/h3-6,16H,7-8H2,1-2H3
InChIKeyBTTPUTPOLCYTID-UHFFFAOYSA-N
XLogP4.45
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The IUPAC name of 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile (CID 138970340) is 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile.
What is the SMILES notation for 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The canonical SMILES for 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile is CC1(C)CC(=O)C2=C(C1)OC(c1ccccc1C(F)(F)F)C2(C#N)C#N.
What is the InChIKey of 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The InChIKey is BTTPUTPOLCYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-17(2)7-13(25)15-14(8-17)26-16(18(15,9-23)10-24)11-5-3-4-6-12(11)19(20,21)22/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile has a molecular weight of 360.34 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile is sourced from PubChem (CID 138970340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).