(2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid

C7H10F3N3O2 — CID 86594490

IUPAC(2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid
SMILESCC[C@H](CC(F)(F)F)[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H10F3N3O2/c1-2-4(3-7(8,9)10)5(6(14)15)12-13-11/h4-5H,2-3H2,1H3,(H,14,15)/t4-,5+/m1/s1
InChIKeyABZKPVYXEPYGQB-UHNVWZDZSA-N
MW225.17 g/mol
LogP2.73
Rot. Bonds5

About (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid

(2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid (PubChem CID 86594490) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid
PubChem CID86594490
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Name(2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid
SMILESCC[C@H](CC(F)(F)F)[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C7H10F3N3O2/c1-2-4(3-7(8,9)10)5(6(14)15)12-13-11/h4-5H,2-3H2,1H3,(H,14,15)/t4-,5+/m1/s1
InChIKeyABZKPVYXEPYGQB-UHNVWZDZSA-N
XLogP2.73
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid?
The IUPAC name of (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid (CID 86594490) is (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid?
The canonical SMILES for (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid is CC[C@H](CC(F)(F)F)[C@H](N=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid?
The InChIKey is ABZKPVYXEPYGQB-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10F3N3O2/c1-2-4(3-7(8,9)10)5(6(14)15)12-13-11/h4-5H,2-3H2,1H3,(H,14,15)/t4-,5+/m1/s1.
What are the key properties of (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid?
(2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid has a molecular weight of 225.17 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azido-3-ethyl-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 86594490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).