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

C14H16F3NO3 — CID 104537337

IUPAC1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)9-21-8-13(20)18-7-3-6-12(19)10-4-1-2-5-11(10)18/h1-2,4-5,12,19H,3,6-9H2
InChIKeyVMNQHRIETDIGRR-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.43
Rot. Bonds3

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

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 104537337) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID104537337
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)9-21-8-13(20)18-7-3-6-12(19)10-4-1-2-5-11(10)18/h1-2,4-5,12,19H,3,6-9H2
InChIKeyVMNQHRIETDIGRR-UHFFFAOYSA-N
XLogP2.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone with MolForge

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Related Compounds

1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 104537346
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
CID 114335676
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-propan-2-yloxyethanone
CID 112603238
1-(4-amino-2,3-dihydroindol-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205691
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
2-methoxy-1-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 75504724
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-(2-methylphenoxy)ethanone
CID 110709445
1-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-propoxyethanone
CID 107937221

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 104537337) is 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCCC(O)c2ccccc21.
What is the InChIKey of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is VMNQHRIETDIGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)9-21-8-13(20)18-7-3-6-12(19)10-4-1-2-5-11(10)18/h1-2,4-5,12,19H,3,6-9H2.
What are the key properties of 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 303.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 104537337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).