1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C12H12ClF3N2O — CID 86597611

IUPAC1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESNc1cc(Cl)c2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H12ClF3N2O/c13-10-6-8(17)5-7-1-3-18(4-2-9(7)10)11(19)12(14,15)16/h5-6H,1-4,17H2
InChIKeyNDTPQOGOVZWQPG-UHFFFAOYSA-N
MW292.69 g/mol
LogP2.41
Rot. Bonds

About 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 86597611) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID86597611
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESNc1cc(Cl)c2c(c1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H12ClF3N2O/c13-10-6-8(17)5-7-1-3-18(4-2-9(7)10)11(19)12(14,15)16/h5-6H,1-4,17H2
InChIKeyNDTPQOGOVZWQPG-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 86597611) is 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is Nc1cc(Cl)c2c(c1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is NDTPQOGOVZWQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c13-10-6-8(17)5-7-1-3-18(4-2-9(7)10)11(19)12(14,15)16/h5-6H,1-4,17H2.
What are the key properties of 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 292.69 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 86597611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).