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

C13H12ClF4NO — CID 91234764

IUPAC1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1Cc2c(ccc(Cl)c2F)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF4NO/c1-7-6-9-8(2-3-10(14)11(9)15)4-5-19(7)12(20)13(16,17)18/h2-3,7H,4-6H2,1H3/t7-/m0/s1
InChIKeyHPTAZNMLAJQKOC-ZETCQYMHSA-N
MW309.69 g/mol
LogP3.36
Rot. Bonds

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

1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 91234764) has the molecular formula C13H12ClF4NO and a molecular weight of 309.69 g/mol. Its IUPAC name is 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID91234764
Molecular FormulaC13H12ClF4NO
Molecular Weight309.69 g/mol
Exact Mass309.05
IUPAC Name1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESC[C@H]1Cc2c(ccc(Cl)c2F)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H12ClF4NO/c1-7-6-9-8(2-3-10(14)11(9)15)4-5-19(7)12(20)13(16,17)18/h2-3,7H,4-6H2,1H3/t7-/m0/s1
InChIKeyHPTAZNMLAJQKOC-ZETCQYMHSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 91234764) is 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is C[C@H]1Cc2c(ccc(Cl)c2F)CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is HPTAZNMLAJQKOC-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12ClF4NO/c1-7-6-9-8(2-3-10(14)11(9)15)4-5-19(7)12(20)13(16,17)18/h2-3,7H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[(4S)-7-chloro-6-fluoro-4-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 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-7-chloro-6-fluoro-4-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 91234764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).