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

C17H12F3NO2 — CID 67936184

IUPAC2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione
SMILESO=C1CCc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)12-5-3-6-13(10-12)21-15(22)9-8-11-4-1-2-7-14(11)16(21)23/h1-7,10H,8-9H2
InChIKeyQCANPBAPOZSEAF-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.83
Rot. Bonds1

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

2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione (PubChem CID 67936184) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione
PubChem CID67936184
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione
SMILESO=C1CCc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)12-5-3-6-13(10-12)21-15(22)9-8-11-4-1-2-7-14(11)16(21)23/h1-7,10H,8-9H2
InChIKeyQCANPBAPOZSEAF-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
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3-methylidene-2-[3-(trifluoromethyl)phenyl]isoindol-1-one
CID 14662954
5-acetyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridin-2-one
CID 11565616
(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
CID 2329226
1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2807570
5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
CID 135033156
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione
CID 154285486
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554069
2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione (CID 67936184) is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione is O=C1CCc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione?
The InChIKey is QCANPBAPOZSEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c18-17(19,20)12-5-3-6-13(10-12)21-15(22)9-8-11-4-1-2-7-14(11)16(21)23/h1-7,10H,8-9H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione?
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione has a molecular weight of 319.28 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2-benzazepine-1,3-dione is sourced from PubChem (CID 67936184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).