2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C20H28F3NO — CID 86661819

IUPAC2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCCCCCCCCc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H28F3NO/c1-2-3-4-5-6-7-8-16-9-10-17-11-13-24(14-12-18(17)15-16)19(25)20(21,22)23/h9-10,15H,2-8,11-14H2,1H3
InChIKeyLUCDBFQHNWAKJU-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.08
Rot. Bonds7

About 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 86661819) has the molecular formula C20H28F3NO and a molecular weight of 355.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID86661819
Molecular FormulaC20H28F3NO
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCCCCCCCCc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H28F3NO/c1-2-3-4-5-6-7-8-16-9-10-17-11-13-24(14-12-18(17)15-16)19(25)20(21,22)23/h9-10,15H,2-8,11-14H2,1H3
InChIKeyLUCDBFQHNWAKJU-UHFFFAOYSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 86661819) is 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is CCCCCCCCc1ccc2c(c1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is LUCDBFQHNWAKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO/c1-2-3-4-5-6-7-8-16-9-10-17-11-13-24(14-12-18(17)15-16)19(25)20(21,22)23/h9-10,15H,2-8,11-14H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 355.44 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-octyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 86661819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).