1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C13H11ClF3NO — CID 22292831

IUPAC1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21
InChIInChI=1S/C13H11ClF3NO/c1-8-7-18(12(19)13(15,16)17)5-4-9-2-3-10(14)6-11(8)9/h2-3,6H,1,4-5,7H2
InChIKeyBWWIMWNIOJOJKB-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.30
Rot. Bonds

About 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 22292831) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID22292831
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESC=C1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21
InChIInChI=1S/C13H11ClF3NO/c1-8-7-18(12(19)13(15,16)17)5-4-9-2-3-10(14)6-11(8)9/h2-3,6H,1,4-5,7H2
InChIKeyBWWIMWNIOJOJKB-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(7-chloro-5-methylidene-2,4-dihydro-1H-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-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 22292831) is 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is C=C1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)cc21.
What is the InChIKey of 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is BWWIMWNIOJOJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c1-8-7-18(12(19)13(15,16)17)5-4-9-2-3-10(14)6-11(8)9/h2-3,6H,1,4-5,7H2.
What are the key properties of 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 289.68 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 22292831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).