1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C12H11ClF3NO2 — CID 58757109

IUPAC1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(O)c2CC1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO2/c13-9-2-1-7-3-5-17(11(19)12(14,15)16)6-4-8(7)10(9)18/h1-2,18H,3-6H2
InChIKeyBYBQFZBFUPWDDG-UHFFFAOYSA-N
MW293.67 g/mol
LogP2.54
Rot. Bonds

About 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 58757109) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID58757109
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(O)c2CC1)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO2/c13-9-2-1-7-3-5-17(11(19)12(14,15)16)6-4-8(7)10(9)18/h1-2,18H,3-6H2
InChIKeyBYBQFZBFUPWDDG-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 58757109) is 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Cl)c(O)c2CC1)C(F)(F)F.
What is the InChIKey of 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is BYBQFZBFUPWDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c13-9-2-1-7-3-5-17(11(19)12(14,15)16)6-4-8(7)10(9)18/h1-2,18H,3-6H2.
What are the key properties of 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 293.67 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 58757109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).