1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione

C18H14F3NO2 — CID 164678078

IUPAC1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
SMILESO=C1CCc2ccccc2N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)13-5-3-6-14(10-13)22-16-7-2-1-4-12(16)8-9-15(23)11-17(22)24/h1-7,10H,8-9,11H2
InChIKeyHLDVUJLTABSUNG-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.28
Rot. Bonds1

About 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione

1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione (PubChem CID 164678078) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
PubChem CID164678078
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
SMILESO=C1CCc2ccccc2N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)13-5-3-6-14(10-13)22-16-7-2-1-4-12(16)8-9-15(23)11-17(22)24/h1-7,10H,8-9,11H2
InChIKeyHLDVUJLTABSUNG-UHFFFAOYSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione
CID 67936184
1-phenyl-5H-1-benzazepine-2,4-dione
CID 67618146
6-[3-(trifluoromethyl)phenyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 3602715
5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
CID 135033156
ethene;2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 168917608
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-indol-2-one
CID 10157148
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
6-[3-(trifluoromethyl)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 134101252
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
5-acetyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-one
CID 11565616

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione (CID 164678078) is 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione is O=C1CCc2ccccc2N(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione?
The InChIKey is HLDVUJLTABSUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c19-18(20,21)13-5-3-6-14(10-13)22-16-7-2-1-4-12(16)8-9-15(23)11-17(22)24/h1-7,10H,8-9,11H2.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione?
1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione has a molecular weight of 333.31 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione is sourced from PubChem (CID 164678078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).