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

C13H12Cl2F3NO — CID 24773647

IUPAC1-[(5S)-6,7-dichloro-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(Cl)c21
InChIInChI=1S/C13H12Cl2F3NO/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/t7-/m1/s1
InChIKeyVHWVCHCSKZTTOD-SSDOTTSWSA-N
MW326.15 g/mol
LogP4.04
Rot. Bonds

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

1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 24773647) has the molecular formula C13H12Cl2F3NO and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID24773647
Molecular FormulaC13H12Cl2F3NO
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name1-[(5S)-6,7-dichloro-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(Cl)c21
InChIInChI=1S/C13H12Cl2F3NO/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/t7-/m1/s1
InChIKeyVHWVCHCSKZTTOD-SSDOTTSWSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 24773647) is 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(5S)-6,7-dichloro-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(Cl)c21.
What is the InChIKey of 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is VHWVCHCSKZTTOD-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12Cl2F3NO/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/t7-/m1/s1.
What are the key properties of 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 326.15 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-6,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 24773647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).