1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

C₁₁H₂₀F₃NS₂ — CID 79966425

About 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 79966425) has the molecular formula C₁₁H₂₀F₃NS₂ and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

• Compound Name: 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
• PubChem CID: 79966425
• Molecular Formula: C₁₁H₂₀F₃NS₂
• Molecular Weight: 287.42 g/mol
• Exact Mass: 287.10
• IUPAC Name: 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
• SMILES: CCCNC(CCC(F)(F)F)C1CSCCS1
• InChI: InChI=1S/C11H20F3NS2/c1-2-5-15-9(3-4-11(12,13)14)10-8-16-6-7-17-10/h9-10,15H,2-8H2,1H3
• InChIKey: JHTJHLHGOMETOZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.42
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?

The IUPAC name of 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 79966425) is 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine.

What is the SMILES notation for 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?

The canonical SMILES for 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1CSCCS1.

What is the InChIKey of 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?

The InChIKey is JHTJHLHGOMETOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NS2/c1-2-5-15-9(3-4-11(12,13)14)10-8-16-6-7-17-10/h9-10,15H,2-8H2,1H3.

What are the key properties of 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine?

1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 287.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-dithian-2-yl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 79966425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79966425 — identifiers, structure, computed properties (public domain)

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