(12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene

C20H16BrF4N — CID 162613116

About (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene

(12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene (PubChem CID 162613116) has the molecular formula C20H16BrF4N and a molecular weight of 426.25 g/mol. Its IUPAC name is (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene.

Molecular Properties

• Compound Name: (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene
• PubChem CID: 162613116
• Molecular Formula: C20H16BrF4N
• Molecular Weight: 426.25 g/mol
• Exact Mass: 425.04
• IUPAC Name: (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene
• SMILES: CC12CC(=Nc3cc(F)c(Br)cc31)CC[C@@H]2c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H16BrF4N/c1-19-10-11(26-18-9-17(22)16(21)8-15(18)19)6-7-13(19)12-4-2-3-5-14(12)20(23,24)25/h2-5,8-9,13H,6-7,10H2,1H3/t13-,19?/m1/s1
• InChIKey: XEWFLFQBJUSQMW-BSOCMFCZSA-N
• XLogP: 6.92
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.25
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene?

The IUPAC name of (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene (CID 162613116) is (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene.

What is the SMILES notation for (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene?

The canonical SMILES for (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene is CC12CC(=Nc3cc(F)c(Br)cc31)CC[C@@H]2c1ccccc1C(F)(F)F.

What is the InChIKey of (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene?

The InChIKey is XEWFLFQBJUSQMW-BSOCMFCZSA-N. The full InChI is InChI=1S/C20H16BrF4N/c1-19-10-11(26-18-9-17(22)16(21)8-15(18)19)6-7-13(19)12-4-2-3-5-14(12)20(23,24)25/h2-5,8-9,13H,6-7,10H2,1H3/t13-,19?/m1/s1.

What are the key properties of (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene?

(12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene has a molecular weight of 426.25 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-4-bromo-5-fluoro-1-methyl-12-[2-(trifluoromethyl)phenyl]-8-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene is sourced from PubChem (CID 162613116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).