4-(2-aminopropylsulfanyl)-2-fluoroaniline

C₉H₁₃FN₂S — CID 102689536

About 4-(2-aminopropylsulfanyl)-2-fluoroaniline

4-(2-aminopropylsulfanyl)-2-fluoroaniline (PubChem CID 102689536) has the molecular formula C₉H₁₃FN₂S and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-(2-aminopropylsulfanyl)-2-fluoroaniline.

Molecular Properties

• Compound Name: 4-(2-aminopropylsulfanyl)-2-fluoroaniline
• PubChem CID: 102689536
• Molecular Formula: C₉H₁₃FN₂S
• Molecular Weight: 200.28 g/mol
• Exact Mass: 200.08
• IUPAC Name: 4-(2-aminopropylsulfanyl)-2-fluoroaniline
• SMILES: CC(N)CSc1ccc(N)c(F)c1
• InChI: InChI=1S/C9H13FN2S/c1-6(11)5-13-7-2-3-9(12)8(10)4-7/h2-4,6H,5,11-12H2,1H3
• InChIKey: PEDIKUGGCUZDMB-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	200.28
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropylsulfanyl)-2-fluoroaniline?

The IUPAC name of 4-(2-aminopropylsulfanyl)-2-fluoroaniline (CID 102689536) is 4-(2-aminopropylsulfanyl)-2-fluoroaniline.

What is the SMILES notation for 4-(2-aminopropylsulfanyl)-2-fluoroaniline?

The canonical SMILES for 4-(2-aminopropylsulfanyl)-2-fluoroaniline is CC(N)CSc1ccc(N)c(F)c1.

What is the InChIKey of 4-(2-aminopropylsulfanyl)-2-fluoroaniline?

The InChIKey is PEDIKUGGCUZDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2S/c1-6(11)5-13-7-2-3-9(12)8(10)4-7/h2-4,6H,5,11-12H2,1H3.

What are the key properties of 4-(2-aminopropylsulfanyl)-2-fluoroaniline?

4-(2-aminopropylsulfanyl)-2-fluoroaniline has a molecular weight of 200.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopropylsulfanyl)-2-fluoroaniline is sourced from PubChem (CID 102689536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102689536 — identifiers, structure, computed properties (public domain)

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