N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine

C11F25NO2S — CID 88764763

About N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine

N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine (PubChem CID 88764763) has the molecular formula C11F25NO2S and a molecular weight of 685.14 g/mol. Its IUPAC name is N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine.

Molecular Properties

• Compound Name: N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine
• PubChem CID: 88764763
• Molecular Formula: C11F25NO2S
• Molecular Weight: 685.14 g/mol
• Exact Mass: 684.93
• IUPAC Name: N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine
• SMILES: O=S(=O)(C(F)(F)C(F)(F)C(F)(F)N(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11F25NO2S/c12-1(13,3(16,17)5(20,21)8(26,27)28)2(14,15)4(18,19)6(22,23)10(31,32)40(38,39)11(33,34)7(24,25)9(29,30)37(35)36
• InChIKey: IHYKAFBQNCMHKF-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.14
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine?

The IUPAC name of N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine (CID 88764763) is N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine.

What is the SMILES notation for N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine?

The canonical SMILES for N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine is O=S(=O)(C(F)(F)C(F)(F)C(F)(F)N(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine?

The InChIKey is IHYKAFBQNCMHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11F25NO2S/c12-1(13,3(16,17)5(20,21)8(26,27)28)2(14,15)4(18,19)6(22,23)10(31,32)40(38,39)11(33,34)7(24,25)9(29,30)37(35)36.

What are the key properties of N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine?

N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine has a molecular weight of 685.14 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,1,1,2,2,3,3-octafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propan-1-amine is sourced from PubChem (CID 88764763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).