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

C13H12ClF4NO — CID 86613106

IUPAC1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)c(F)c21
InChIInChI=1S/C13H12ClF4NO/c1-7-6-19(12(20)13(16,17)18)5-4-8-2-3-9(14)11(15)10(7)8/h2-3,7H,4-6H2,1H3
InChIKeyXMUXUIFOZLLALY-UHFFFAOYSA-N
MW309.69 g/mol
LogP3.53
Rot. Bonds

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

1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 86613106) has the molecular formula C13H12ClF4NO and a molecular weight of 309.69 g/mol. Its IUPAC name is 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID86613106
Molecular FormulaC13H12ClF4NO
Molecular Weight309.69 g/mol
Exact Mass309.05
IUPAC Name1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)c(F)c21
InChIInChI=1S/C13H12ClF4NO/c1-7-6-19(12(20)13(16,17)18)5-4-8-2-3-9(14)11(15)10(7)8/h2-3,7H,4-6H2,1H3
InChIKeyXMUXUIFOZLLALY-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.69
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(7-chloro-6-fluoro-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 86613106) is 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is CC1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)c(F)c21.
What is the InChIKey of 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is XMUXUIFOZLLALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4NO/c1-7-6-19(12(20)13(16,17)18)5-4-8-2-3-9(14)11(15)10(7)8/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 309.69 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-fluoro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 86613106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).