9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C23H22BrClF6N6 — CID 143161389

About 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 143161389) has the molecular formula C23H22BrClF6N6 and a molecular weight of 611.82 g/mol. Its IUPAC name is 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

• Compound Name: 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
• PubChem CID: 143161389
• Molecular Formula: C23H22BrClF6N6
• Molecular Weight: 611.82 g/mol
• Exact Mass: 610.07
• IUPAC Name: 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
• SMILES: Cc1cc2c(c(Br)c1C(F)(F)F)NCCCC2N(Cc1cc(CCl)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C23H22BrClF6N6/c1-12-6-16-17(4-3-5-32-20(16)19(24)18(12)23(29,30)31)37(21-33-35-36(2)34-21)11-14-7-13(10-25)8-15(9-14)22(26,27)28/h6-9,17,32H,3-5,10-11H2,1-2H3
• InChIKey: OYWOYWPFRXRETM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?

The IUPAC name of 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 143161389) is 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

What is the SMILES notation for 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?

The canonical SMILES for 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is Cc1cc2c(c(Br)c1C(F)(F)F)NCCCC2N(Cc1cc(CCl)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?

The InChIKey is OYWOYWPFRXRETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClF6N6/c1-12-6-16-17(4-3-5-32-20(16)19(24)18(12)23(29,30)31)37(21-33-35-36(2)34-21)11-14-7-13(10-25)8-15(9-14)22(26,27)28/h6-9,17,32H,3-5,10-11H2,1-2H3.

What are the key properties of 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?

9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 611.82 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 143161389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).