2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide

C16H18F15NO3 — CID 87965965

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide
SMILESO=C(NCCCC(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F15NO3/c17-10(18,9(35)32-5-1-2-8(3-6-33)4-7-34)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h8,33-34H,1-7H2,(H,32,35)
InChIKeyKQKJLSKKMJNVOX-UHFFFAOYSA-N
MW557.29 g/mol
LogP4.64
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide (PubChem CID 87965965) has the molecular formula C16H18F15NO3 and a molecular weight of 557.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide
PubChem CID87965965
Molecular FormulaC16H18F15NO3
Molecular Weight557.29 g/mol
Exact Mass557.10
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide
SMILESO=C(NCCCC(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F15NO3/c17-10(18,9(35)32-5-1-2-8(3-6-33)4-7-34)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h8,33-34H,1-7H2,(H,32,35)
InChIKeyKQKJLSKKMJNVOX-UHFFFAOYSA-N
XLogP4.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.29
LogP ≤ 54.64
H-Bond Donors ≤ 53
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-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide (CID 87965965) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide is O=C(NCCCC(CCO)CCO)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-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide?
The InChIKey is KQKJLSKKMJNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F15NO3/c17-10(18,9(35)32-5-1-2-8(3-6-33)4-7-34)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h8,33-34H,1-7H2,(H,32,35).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide has a molecular weight of 557.29 g/mol, XLogP of 4.64, 14 rotatable bonds, 3 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-[6-hydroxy-4-(2-hydroxyethyl)hexyl]octanamide is sourced from PubChem (CID 87965965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).