[(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate

C8H14F3NO3 — CID 140628156

IUPAC[(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate
SMILESC[C@@H](N)CCCC(O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-5(12)3-2-4-6(13)15-7(14)8(9,10)11/h5-6,13H,2-4,12H2,1H3/t5-,6?/m1/s1
InChIKeyZQORHZRDQBZPEF-LWOQYNTDSA-N
MW229.20 g/mol
LogP0.93
Rot. Bonds5

About [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate

[(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate (PubChem CID 140628156) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate
PubChem CID140628156
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name[(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate
SMILESC[C@@H](N)CCCC(O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-5(12)3-2-4-6(13)15-7(14)8(9,10)11/h5-6,13H,2-4,12H2,1H3/t5-,6?/m1/s1
InChIKeyZQORHZRDQBZPEF-LWOQYNTDSA-N
XLogP0.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate (CID 140628156) is [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate is C[C@@H](N)CCCC(O)OC(=O)C(F)(F)F.
What is the InChIKey of [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate?
The InChIKey is ZQORHZRDQBZPEF-LWOQYNTDSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-5(12)3-2-4-6(13)15-7(14)8(9,10)11/h5-6,13H,2-4,12H2,1H3/t5-,6?/m1/s1.
What are the key properties of [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate?
[(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate has a molecular weight of 229.20 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-amino-1-hydroxyhexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140628156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).