N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

C17H20F15NO3 — CID 143070590

IUPACN-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCN(CCCCC(O)C(C)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F15NO3/c1-3-33(7-5-4-6-9(35)8(2)34)10(36)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8-9,34-35H,3-7H2,1-2H3
InChIKeyLGRLXGAJKDZDSL-UHFFFAOYSA-N
MW571.32 g/mol
LogP5.12
Rot. Bonds13

About N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (PubChem CID 143070590) has the molecular formula C17H20F15NO3 and a molecular weight of 571.32 g/mol. Its IUPAC name is N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.

Molecular Properties

Compound NameN-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
PubChem CID143070590
Molecular FormulaC17H20F15NO3
Molecular Weight571.32 g/mol
Exact Mass571.12
IUPAC NameN-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
SMILESCCN(CCCCC(O)C(C)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F15NO3/c1-3-33(7-5-4-6-9(35)8(2)34)10(36)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8-9,34-35H,3-7H2,1-2H3
InChIKeyLGRLXGAJKDZDSL-UHFFFAOYSA-N
XLogP5.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.32
LogP ≤ 55.12
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 N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The IUPAC name of N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide (CID 143070590) is N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide.
What is the SMILES notation for N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The canonical SMILES for N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is CCN(CCCCC(O)C(C)O)C(=O)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 N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
The InChIKey is LGRLXGAJKDZDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F15NO3/c1-3-33(7-5-4-6-9(35)8(2)34)10(36)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h8-9,34-35H,3-7H2,1-2H3.
What are the key properties of N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide?
N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide has a molecular weight of 571.32 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydroxyheptyl)-N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide is sourced from PubChem (CID 143070590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).