(3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one

C20H12F3NO — CID 122375970

IUPAC(3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one
SMILESO=C1c2ccccc2/C(=C/C(F)(F)F)C1c1cccc2cccnc12
InChIInChI=1S/C20H12F3NO/c21-20(22,23)11-16-13-7-1-2-8-14(13)19(25)17(16)15-9-3-5-12-6-4-10-24-18(12)15/h1-11,17H/b16-11-
InChIKeyBYNNWDBQJCFICD-WJDWOHSUSA-N
MW339.32 g/mol
LogP5.16
Rot. Bonds1

About (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one

(3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one (PubChem CID 122375970) has the molecular formula C20H12F3NO and a molecular weight of 339.32 g/mol. Its IUPAC name is (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one.

Molecular Properties

Compound Name(3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one
PubChem CID122375970
Molecular FormulaC20H12F3NO
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name(3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one
SMILESO=C1c2ccccc2/C(=C/C(F)(F)F)C1c1cccc2cccnc12
InChIInChI=1S/C20H12F3NO/c21-20(22,23)11-16-13-7-1-2-8-14(13)19(25)17(16)15-9-3-5-12-6-4-10-24-18(12)15/h1-11,17H/b16-11-
InChIKeyBYNNWDBQJCFICD-WJDWOHSUSA-N
XLogP5.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one?
The IUPAC name of (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one (CID 122375970) is (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one.
What is the SMILES notation for (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one?
The canonical SMILES for (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one is O=C1c2ccccc2/C(=C/C(F)(F)F)C1c1cccc2cccnc12.
What is the InChIKey of (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one?
The InChIKey is BYNNWDBQJCFICD-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H12F3NO/c21-20(22,23)11-16-13-7-1-2-8-14(13)19(25)17(16)15-9-3-5-12-6-4-10-24-18(12)15/h1-11,17H/b16-11-.
What are the key properties of (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one?
(3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one has a molecular weight of 339.32 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-quinolin-8-yl-3-(2,2,2-trifluoroethylidene)inden-1-one is sourced from PubChem (CID 122375970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).