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

C14H16F3NO2 — CID 87118975

IUPAC1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCCc1ccc2c(c1)CC(O)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H16F3NO2/c1-2-9-3-4-10-5-6-18(13(20)14(15,16)17)12(19)8-11(10)7-9/h3-4,7,12,19H,2,5-6,8H2,1H3
InChIKeySUIUMCWVCWRMEE-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.06
Rot. Bonds1

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

1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 87118975) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID87118975
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCCc1ccc2c(c1)CC(O)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H16F3NO2/c1-2-9-3-4-10-5-6-18(13(20)14(15,16)17)12(19)8-11(10)7-9/h3-4,7,12,19H,2,5-6,8H2,1H3
InChIKeySUIUMCWVCWRMEE-UHFFFAOYSA-N
XLogP2.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(3-Cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-1-one
CID 58277794
Tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 66611745
1-[4-[2-[3-(Cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-hydroxyethyl]-4-fluoropiperidin-1-yl]propan-1-one
CID 67161776
2,2,2-Trifluoro-1-(7-octyl-1,2,4,5-tetrahydrobenzo[d]azepin-3-yl)ethanone
CID 86661819
2,2,2-Trifluoro-1-(4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 87710240
N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 88956943
1-(5,8-Dimethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 89828649
Tert-butyl-[3-hydroxy-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 118040933
Tert-butyl 6-fluoro-7-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681325
2,2,2-Trifluoro-1-[5-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 129052973
N-[(3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-N-methylacetamide
CID 130473847
2,2,2-Trifluoro-1-[4-(2,2,3,3-tetrafluoropropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 140087748

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 87118975) is 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is CCc1ccc2c(c1)CC(O)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is SUIUMCWVCWRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-9-3-4-10-5-6-18(13(20)14(15,16)17)12(19)8-11(10)7-9/h3-4,7,12,19H,2,5-6,8H2,1H3.
What are the key properties of 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 287.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-4-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 87118975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).