N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

C₁₂H₁₃BrFN₃S — CID 114561266

About N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 114561266) has the molecular formula C₁₂H₁₃BrFN₃S and a molecular weight of 330.23 g/mol. Its IUPAC name is N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
• PubChem CID: 114561266
• Molecular Formula: C₁₂H₁₃BrFN₃S
• Molecular Weight: 330.23 g/mol
• Exact Mass: 329.00
• IUPAC Name: N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
• SMILES: CC(C)NCc1nnc(-c2c(F)cccc2Br)s1
• InChI: InChI=1S/C12H13BrFN3S/c1-7(2)15-6-10-16-17-12(18-10)11-8(13)4-3-5-9(11)14/h3-5,7,15H,6H2,1-2H3
• InChIKey: AJRBQXLRDQFSAL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.23
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?

The IUPAC name of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 114561266) is N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

What is the SMILES notation for N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?

The canonical SMILES for N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2c(F)cccc2Br)s1.

What is the InChIKey of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?

The InChIKey is AJRBQXLRDQFSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c1-7(2)15-6-10-16-17-12(18-10)11-8(13)4-3-5-9(11)14/h3-5,7,15H,6H2,1-2H3.

What are the key properties of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?

N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 330.23 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114561266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114561266 — identifiers, structure, computed properties (public domain)

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