1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine

C15H14BrClFNS2 — CID 106764579

About 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine (PubChem CID 106764579) has the molecular formula C15H14BrClFNS2 and a molecular weight of 406.77 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
• PubChem CID: 106764579
• Molecular Formula: C15H14BrClFNS2
• Molecular Weight: 406.77 g/mol
• Exact Mass: 404.94
• IUPAC Name: 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
• SMILES: CNC(c1cc2c(s1)CCSC2)c1ccc(Br)c(Cl)c1F
• InChI: InChI=1S/C15H14BrClFNS2/c1-19-15(9-2-3-10(16)13(17)14(9)18)12-6-8-7-20-5-4-11(8)21-12/h2-3,6,15,19H,4-5,7H2,1H3
• InChIKey: ZZELWGVIGXPTEB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.77
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?

The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine (CID 106764579) is 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine.

What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?

The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine is CNC(c1cc2c(s1)CCSC2)c1ccc(Br)c(Cl)c1F.

What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?

The InChIKey is ZZELWGVIGXPTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNS2/c1-19-15(9-2-3-10(16)13(17)14(9)18)12-6-8-7-20-5-4-11(8)21-12/h2-3,6,15,19H,4-5,7H2,1H3.

What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?

1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine has a molecular weight of 406.77 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine is sourced from PubChem (CID 106764579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).