2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C13H14F3NO2 — CID 129052973

IUPAC2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2ccccc2C(CO)C1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)12(19)17-6-5-9-3-1-2-4-11(9)10(7-17)8-18/h1-4,10,18H,5-8H2
InChIKeyQBGSNTRJHPXKTE-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.71
Rot. Bonds1

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

2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 129052973) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID129052973
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2ccccc2C(CO)C1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)12(19)17-6-5-9-3-1-2-4-11(9)10(7-17)8-18/h1-4,10,18H,5-8H2
InChIKeyQBGSNTRJHPXKTE-UHFFFAOYSA-N
XLogP1.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.71
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-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 129052973) is 2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is O=C(N1CCc2ccccc2C(CO)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is QBGSNTRJHPXKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)12(19)17-6-5-9-3-1-2-4-11(9)10(7-17)8-18/h1-4,10,18H,5-8H2.
What are the key properties of 2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 273.25 g/mol, XLogP of 1.71, 1 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-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 129052973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).