[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate

C20H38F3NO2 — CID 10199866

IUPAC[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C20H38F3NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)24)26-19(25)20(21,22)23/h17-18H,3-16,24H2,1-2H3/t17-,18+/m0/s1
InChIKeyHUHSHEPMFMELGT-ZWKOTPCHSA-N
MW381.52 g/mol
LogP6.29
Rot. Bonds16

About [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate

[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 10199866) has the molecular formula C20H38F3NO2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate
PubChem CID10199866
Molecular FormulaC20H38F3NO2
Molecular Weight381.52 g/mol
Exact Mass381.29
IUPAC Name[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C20H38F3NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)24)26-19(25)20(21,22)23/h17-18H,3-16,24H2,1-2H3/t17-,18+/m0/s1
InChIKeyHUHSHEPMFMELGT-ZWKOTPCHSA-N
XLogP6.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.29
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 [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate (CID 10199866) is [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate is CCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)[C@H](C)N.
What is the InChIKey of [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is HUHSHEPMFMELGT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H38F3NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17(2)24)26-19(25)20(21,22)23/h17-18H,3-16,24H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 381.52 g/mol, XLogP of 6.29, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10199866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).