1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C13H14F3NOS — CID 70565756

IUPAC1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCCc2ccc(SC(F)(F)F)cc2C1
InChIInChI=1S/C13H14F3NOS/c1-9(18)17-6-2-3-10-4-5-12(7-11(10)8-17)19-13(14,15)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyZABFIHXWVPKNDK-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.59
Rot. Bonds1

About 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 70565756) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID70565756
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCCc2ccc(SC(F)(F)F)cc2C1
InChIInChI=1S/C13H14F3NOS/c1-9(18)17-6-2-3-10-4-5-12(7-11(10)8-17)19-13(14,15)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyZABFIHXWVPKNDK-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The IUPAC name of 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 70565756) is 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.
What is the SMILES notation for 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The canonical SMILES for 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCCc2ccc(SC(F)(F)F)cc2C1.
What is the InChIKey of 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The InChIKey is ZABFIHXWVPKNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-9(18)17-6-2-3-10-4-5-12(7-11(10)8-17)19-13(14,15)16/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 289.32 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(trifluoromethylsulfanyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 70565756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).