4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione

C20H12F3NO3 — CID 162662052

IUPAC4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
SMILESO=C1CC(c2cccc(C(F)(F)F)c2)C2=C(N1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H12F3NO3/c21-20(22,23)11-5-3-4-10(8-11)14-9-15(25)24-17-12-6-1-2-7-13(12)18(26)19(27)16(14)17/h1-8,14H,9H2,(H,24,25)
InChIKeyORIBAEXUUGYBEN-UHFFFAOYSA-N
MW371.31 g/mol
LogP3.49
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione

4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione (PubChem CID 162662052) has the molecular formula C20H12F3NO3 and a molecular weight of 371.31 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
PubChem CID162662052
Molecular FormulaC20H12F3NO3
Molecular Weight371.31 g/mol
Exact Mass371.08
IUPAC Name4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
SMILESO=C1CC(c2cccc(C(F)(F)F)c2)C2=C(N1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H12F3NO3/c21-20(22,23)11-5-3-4-10(8-11)14-9-15(25)24-17-12-6-1-2-7-13(12)18(26)19(27)16(14)17/h1-8,14H,9H2,(H,24,25)
InChIKeyORIBAEXUUGYBEN-UHFFFAOYSA-N
XLogP3.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
CID 162671482
4-(4-methylphenyl)-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
CID 162672971
4-[3-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135636067
6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 2962899
2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 114671510
3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
CID 67460067
(4R)-4-[3-(trifluoromethyl)phenyl]-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7220904
2-[(3S,4S)-4-[3-(trifluoromethyl)phenyl]oxolan-3-yl]isoindole-1,3-dione
CID 134844839
formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 171339709
5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
CID 13092013
2-ethyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416408
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione (CID 162662052) is 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione is O=C1CC(c2cccc(C(F)(F)F)c2)C2=C(N1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
The InChIKey is ORIBAEXUUGYBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3/c21-20(22,23)11-5-3-4-10(8-11)14-9-15(25)24-17-12-6-1-2-7-13(12)18(26)19(27)16(14)17/h1-8,14H,9H2,(H,24,25).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione?
4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione has a molecular weight of 371.31 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione is sourced from PubChem (CID 162662052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).