3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid

C23H6F37NO3S — CID 16657962

About 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid

3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid (PubChem CID 16657962) has the molecular formula C23H6F37NO3S and a molecular weight of 1079.30 g/mol. Its IUPAC name is 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid
• PubChem CID: 16657962
• Molecular Formula: C23H6F37NO3S
• Molecular Weight: 1079.30 g/mol
• Exact Mass: 1078.95
• IUPAC Name: 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid
• SMILES: Nc1cc(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)cc(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)c1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C22H5F34N.CHF3O3S/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)4-1-5(3-6(57)2-4)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56;2-1(3,4)8(5,6)7/h1-3H,57H2;(H,5,6,7)
• InChIKey: XTZGYMFHBBATAZ-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.30
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid?

The IUPAC name of 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid (CID 16657962) is 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid.

What is the SMILES notation for 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid?

The canonical SMILES for 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid is Nc1cc(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)cc(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)c1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid?

The InChIKey is XTZGYMFHBBATAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H5F34N.CHF3O3S/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)4-1-5(3-6(57)2-4)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56;2-1(3,4)8(5,6)7/h1-3H,57H2;(H,5,6,7).

What are the key properties of 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid?

3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid has a molecular weight of 1079.30 g/mol, XLogP of 12.59, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline;trifluoromethanesulfonic acid is sourced from PubChem (CID 16657962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).