1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C13H12BrClF3NO — CID 86613110

IUPAC1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)c(Br)c21
InChIInChI=1S/C13H12BrClF3NO/c1-7-6-19(12(20)13(16,17)18)5-4-8-2-3-9(15)11(14)10(7)8/h2-3,7H,4-6H2,1H3/t7-/m1/s1
InChIKeyFUEGQLPXTRDIAV-SSDOTTSWSA-N
MW370.60 g/mol
LogP4.15
Rot. Bonds

About 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 86613110) has the molecular formula C13H12BrClF3NO and a molecular weight of 370.60 g/mol. Its IUPAC name is 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID86613110
Molecular FormulaC13H12BrClF3NO
Molecular Weight370.60 g/mol
Exact Mass368.97
IUPAC Name1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)c(Br)c21
InChIInChI=1S/C13H12BrClF3NO/c1-7-6-19(12(20)13(16,17)18)5-4-8-2-3-9(15)11(14)10(7)8/h2-3,7H,4-6H2,1H3/t7-/m1/s1
InChIKeyFUEGQLPXTRDIAV-SSDOTTSWSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.60
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 86613110) is 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is C[C@@H]1CN(C(=O)C(F)(F)F)CCc2ccc(Cl)c(Br)c21.
What is the InChIKey of 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is FUEGQLPXTRDIAV-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12BrClF3NO/c1-7-6-19(12(20)13(16,17)18)5-4-8-2-3-9(15)11(14)10(7)8/h2-3,7H,4-6H2,1H3/t7-/m1/s1.
What are the key properties of 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 370.60 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-6-bromo-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86613110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).