1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane

C20H25F17 — CID 2782209

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
SMILESCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3
InChIKeyXYGYVZPNAGJLRE-UHFFFAOYSA-N
MW588.39 g/mol
LogP10.31
Rot. Bonds17

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane (PubChem CID 2782209) has the molecular formula C20H25F17 and a molecular weight of 588.39 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
PubChem CID2782209
Molecular FormulaC20H25F17
Molecular Weight588.39 g/mol
Exact Mass588.17
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
SMILESCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3
InChIKeyXYGYVZPNAGJLRE-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.39
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-heptadecafluoroicosane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane (CID 2782209) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane is CCCCCCCCCCCCC(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-heptadecafluoroicosane?
The InChIKey is XYGYVZPNAGJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane has a molecular weight of 588.39 g/mol, XLogP of 10.31, 17 rotatable bonds, 0 hydrogen bond donors, and 0 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-heptadecafluoroicosane is sourced from PubChem (CID 2782209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).