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

C12H12F3NO2 — CID 87710240

IUPAC2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESO=C(N1CCc2ccccc2CC1O)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(18)16-6-5-8-3-1-2-4-9(8)7-10(16)17/h1-4,10,17H,5-7H2
InChIKeyHCIMQGULIKSGBW-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.49
Rot. Bonds

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

2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 87710240) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID87710240
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESO=C(N1CCc2ccccc2CC1O)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(18)16-6-5-8-3-1-2-4-9(8)7-10(16)17/h1-4,10,17H,5-7H2
InChIKeyHCIMQGULIKSGBW-UHFFFAOYSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 87710240) is 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is O=C(N1CCc2ccccc2CC1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is HCIMQGULIKSGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)11(18)16-6-5-8-3-1-2-4-9(8)7-10(16)17/h1-4,10,17H,5-7H2.
What are the key properties of 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 259.23 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 87710240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).