2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide

C20H26F15NO3 — CID 87965068

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide
SMILESO=C(N(CCCCCCO)CCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H26F15NO3/c21-14(22,13(39)36(9-5-1-3-7-11-37)10-6-2-4-8-12-38)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h37-38H,1-12H2
InChIKeyUSWFJOWJXWGBNP-UHFFFAOYSA-N
MW613.40 g/mol
LogP6.29
Rot. Bonds18

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide (PubChem CID 87965068) has the molecular formula C20H26F15NO3 and a molecular weight of 613.40 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide
PubChem CID87965068
Molecular FormulaC20H26F15NO3
Molecular Weight613.40 g/mol
Exact Mass613.17
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide
SMILESO=C(N(CCCCCCO)CCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H26F15NO3/c21-14(22,13(39)36(9-5-1-3-7-11-37)10-6-2-4-8-12-38)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h37-38H,1-12H2
InChIKeyUSWFJOWJXWGBNP-UHFFFAOYSA-N
XLogP6.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.40
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide (CID 87965068) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide is O=C(N(CCCCCCO)CCCCCCO)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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide?
The InChIKey is USWFJOWJXWGBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F15NO3/c21-14(22,13(39)36(9-5-1-3-7-11-37)10-6-2-4-8-12-38)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h37-38H,1-12H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide has a molecular weight of 613.40 g/mol, XLogP of 6.29, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N,N-bis(6-hydroxyhexyl)octanamide is sourced from PubChem (CID 87965068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).