N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide

C20H36F3NO3 — CID 90245360

IUPACN-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide
SMILESCCC1O[C@H](OCCCCCCCCNC(=O)C(F)(F)F)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H36F3NO3/c1-5-17-15(3)14(2)16(4)18(27-17)26-13-11-9-7-6-8-10-12-24-19(25)20(21,22)23/h14-18H,5-13H2,1-4H3,(H,24,25)/t14-,15-,16?,17?,18-/m0/s1
InChIKeyHADGSKFNFVVKDU-QOCJCZBQSA-N
MW395.51 g/mol
LogP5.07
Rot. Bonds11

About N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide

N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide (PubChem CID 90245360) has the molecular formula C20H36F3NO3 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide
PubChem CID90245360
Molecular FormulaC20H36F3NO3
Molecular Weight395.51 g/mol
Exact Mass395.26
IUPAC NameN-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide
SMILESCCC1O[C@H](OCCCCCCCCNC(=O)C(F)(F)F)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H36F3NO3/c1-5-17-15(3)14(2)16(4)18(27-17)26-13-11-9-7-6-8-10-12-24-19(25)20(21,22)23/h14-18H,5-13H2,1-4H3,(H,24,25)/t14-,15-,16?,17?,18-/m0/s1
InChIKeyHADGSKFNFVVKDU-QOCJCZBQSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide (CID 90245360) is N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide is CCC1O[C@H](OCCCCCCCCNC(=O)C(F)(F)F)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide?
The InChIKey is HADGSKFNFVVKDU-QOCJCZBQSA-N. The full InChI is InChI=1S/C20H36F3NO3/c1-5-17-15(3)14(2)16(4)18(27-17)26-13-11-9-7-6-8-10-12-24-19(25)20(21,22)23/h14-18H,5-13H2,1-4H3,(H,24,25)/t14-,15-,16?,17?,18-/m0/s1.
What are the key properties of N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide?
N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide has a molecular weight of 395.51 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoctyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90245360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).