1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane

C21F44O3 — CID 162167695

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane (PubChem CID 162167695) has the molecular formula C21F44O3 and a molecular weight of 1136.14 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane.

Molecular Properties

• Compound Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane
• PubChem CID: 162167695
• Molecular Formula: C21F44O3
• Molecular Weight: 1136.14 g/mol
• Exact Mass: 1135.91
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane
• SMILES: FC(F)(F)OC(OC(F)(F)F)(OC(F)(F)F)C(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)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/C21F44O3/c22-1(18(66-19(57,58)59,67-20(60,61)62)68-21(63,64)65,2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)53)3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(54,55)56
• InChIKey: GELMKFQQEXLEAS-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.14
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane?

The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane (CID 162167695) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane.

What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane?

The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane is FC(F)(F)OC(OC(F)(F)F)(OC(F)(F)F)C(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)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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane?

The InChIKey is GELMKFQQEXLEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21F44O3/c22-1(18(66-19(57,58)59,67-20(60,61)62)68-21(63,64)65,2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)53)3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(54,55)56.

What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane?

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane has a molecular weight of 1136.14 g/mol, XLogP of 13.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane is sourced from PubChem (CID 162167695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).