[(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate

C11H10F3N3O3 — CID 59287978

IUPAC[(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate
SMILES[N-]=[N+]=N[C@@H](COC(=O)c1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)9(18)8(16-17-15)6-20-10(19)7-4-2-1-3-5-7/h1-5,8-9,18H,6H2/t8-,9-/m0/s1
InChIKeyGHXQEMNCIQFKIX-IUCAKERBSA-N
MW289.21 g/mol
LogP2.45
Rot. Bonds5

About [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate

[(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate (PubChem CID 59287978) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate
PubChem CID59287978
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name[(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate
SMILES[N-]=[N+]=N[C@@H](COC(=O)c1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)9(18)8(16-17-15)6-20-10(19)7-4-2-1-3-5-7/h1-5,8-9,18H,6H2/t8-,9-/m0/s1
InChIKeyGHXQEMNCIQFKIX-IUCAKERBSA-N
XLogP2.45
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate?
The IUPAC name of [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate (CID 59287978) is [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate.
What is the SMILES notation for [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate?
The canonical SMILES for [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate is [N-]=[N+]=N[C@@H](COC(=O)c1ccccc1)[C@H](O)C(F)(F)F.
What is the InChIKey of [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate?
The InChIKey is GHXQEMNCIQFKIX-IUCAKERBSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c12-11(13,14)9(18)8(16-17-15)6-20-10(19)7-4-2-1-3-5-7/h1-5,8-9,18H,6H2/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate?
[(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate has a molecular weight of 289.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-azido-4,4,4-trifluoro-3-hydroxybutyl] benzoate is sourced from PubChem (CID 59287978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).