N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine

C16H16BrClFNS — CID 106764437

About N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine

N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine (PubChem CID 106764437) has the molecular formula C16H16BrClFNS and a molecular weight of 388.73 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine.

Molecular Properties

• Compound Name: N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
• PubChem CID: 106764437
• Molecular Formula: C16H16BrClFNS
• Molecular Weight: 388.73 g/mol
• Exact Mass: 386.99
• IUPAC Name: N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
• SMILES: CCNC(c1cc2c(s1)CCC2)c1ccc(Br)c(Cl)c1F
• InChI: InChI=1S/C16H16BrClFNS/c1-2-20-16(10-6-7-11(17)14(18)15(10)19)13-8-9-4-3-5-12(9)21-13/h6-8,16,20H,2-5H2,1H3
• InChIKey: DIWHNTAOBXCIPQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.73
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?

The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine (CID 106764437) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine.

What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?

The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine is CCNC(c1cc2c(s1)CCC2)c1ccc(Br)c(Cl)c1F.

What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?

The InChIKey is DIWHNTAOBXCIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNS/c1-2-20-16(10-6-7-11(17)14(18)15(10)19)13-8-9-4-3-5-12(9)21-13/h6-8,16,20H,2-5H2,1H3.

What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?

N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine has a molecular weight of 388.73 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 106764437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).