2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one

C19H16F3NO — CID 143913461

IUPAC2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one
SMILESO=C1CCCc2ccccc2/N=C(/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H16F3NO/c20-19(21,22)15-8-3-7-14(11-15)18-12-16(24)9-4-6-13-5-1-2-10-17(13)23-18/h1-3,5,7-8,10-11H,4,6,9,12H2/b23-18+
InChIKeyXBSSPDHMGIINLK-PTGBLXJZSA-N
MW331.34 g/mol
LogP5.12
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one

2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one (PubChem CID 143913461) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one
PubChem CID143913461
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one
SMILESO=C1CCCc2ccccc2/N=C(/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H16F3NO/c20-19(21,22)15-8-3-7-14(11-15)18-12-16(24)9-4-6-13-5-1-2-10-17(13)23-18/h1-3,5,7-8,10-11H,4,6,9,12H2/b23-18+
InChIKeyXBSSPDHMGIINLK-PTGBLXJZSA-N
XLogP5.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 11085932
6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 166272856
6-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazin-3-amine
CID 64690530
1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
CID 164678078
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53028982
2-phenyl-4-(trifluoromethyl)-3H-1,5-benzodiazepine
CID 690692
3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
CID 69179510
4-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-imidazole
CID 57077686
2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 10221556
N-(6-chloropyridazin-3-yl)-2-[3-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide
CID 58278684
2-fluoro-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyridine
CID 133089826
4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317780

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one (CID 143913461) is 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one is O=C1CCCc2ccccc2/N=C(/c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one?
The InChIKey is XBSSPDHMGIINLK-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H16F3NO/c20-19(21,22)15-8-3-7-14(11-15)18-12-16(24)9-4-6-13-5-1-2-10-17(13)23-18/h1-3,5,7-8,10-11H,4,6,9,12H2/b23-18+.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one?
2-[3-(trifluoromethyl)phenyl]-3,5,6,7-tetrahydro-1-benzazonin-4-one has a molecular weight of 331.34 g/mol, XLogP of 5.12, 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]-3,5,6,7-tetrahydro-1-benzazonin-4-one is sourced from PubChem (CID 143913461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).