1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one

C14H16F3NO2 — CID 114336995

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(CCOCC(F)(F)F)c2ccccc21
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)10-20-9-8-18-7-3-6-13(19)11-4-1-2-5-12(11)18/h1-2,4-5H,3,6-10H2
InChIKeyLORTVQZHXXDGEJ-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.05
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336995) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336995
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(CCOCC(F)(F)F)c2ccccc21
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)10-20-9-8-18-7-3-6-13(19)11-4-1-2-5-12(11)18/h1-2,4-5H,3,6-10H2
InChIKeyLORTVQZHXXDGEJ-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336708
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115773466
1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336953
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,3-dihydroquinolin-4-one
CID 112589514
1-[2-(diethylamino)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336724
2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208621
1-[(2,6-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114930258
1-[3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-quinolin-5-amine
CID 61491630
1-[(3,5-difluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 105403525
1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 106990763
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336954
1-[(2,6-dimethylphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336772

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336995) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(CCOCC(F)(F)F)c2ccccc21.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is LORTVQZHXXDGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)10-20-9-8-18-7-3-6-13(19)11-4-1-2-5-12(11)18/h1-2,4-5H,3,6-10H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 287.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).