2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate

C12H12F3NO2 — CID 69446867

IUPAC2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(17)18-10-7-16-6-5-8-3-1-2-4-9(8)10/h1-4,10,16H,5-7H2
InChIKeyNXCDQBHKUFKRKX-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.98
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate

2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate (PubChem CID 69446867) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate
PubChem CID69446867
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(17)18-10-7-16-6-5-8-3-1-2-4-9(8)10/h1-4,10,16H,5-7H2
InChIKeyNXCDQBHKUFKRKX-UHFFFAOYSA-N
XLogP1.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate (CID 69446867) is 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate is O=C(OC1CNCCc2ccccc21)C(F)(F)F.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate?
The InChIKey is NXCDQBHKUFKRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)11(17)18-10-7-16-6-5-8-3-1-2-4-9(8)10/h1-4,10,16H,5-7H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate?
2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate has a molecular weight of 259.23 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 69446867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).