N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine

C₁₂H₁₄BrF₂NS — CID 106263581

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine (PubChem CID 106263581) has the molecular formula C₁₂H₁₄BrF₂NS and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine.

Molecular Properties

• Compound Name: N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine
• PubChem CID: 106263581
• Molecular Formula: C₁₂H₁₄BrF₂NS
• Molecular Weight: 322.22 g/mol
• Exact Mass: 321.00
• IUPAC Name: N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine
• SMILES: Fc1ccc(Br)c(F)c1CNCC1CCCS1
• InChI: InChI=1S/C12H14BrF2NS/c13-10-3-4-11(14)9(12(10)15)7-16-6-8-2-1-5-17-8/h3-4,8,16H,1-2,5-7H2
• InChIKey: DDEXXBYYGLIBSG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.22
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?

The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine (CID 106263581) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine.

What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?

The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine is Fc1ccc(Br)c(F)c1CNCC1CCCS1.

What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?

The InChIKey is DDEXXBYYGLIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NS/c13-10-3-4-11(14)9(12(10)15)7-16-6-8-2-1-5-17-8/h3-4,8,16H,1-2,5-7H2.

What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine has a molecular weight of 322.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 106263581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106263581 — identifiers, structure, computed properties (public domain)

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