(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid

C11H8F3N3O4 — CID 11392499

IUPAC(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid
SMILES[N-]=[N+]=N[C@@H]([C@H](OC(=O)c1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)8(16-17-15)7(9(18)19)21-10(20)6-4-2-1-3-5-6/h1-5,7-8H,(H,18,19)/t7-,8-/m0/s1
InChIKeyLKXPHJDQLQJYBP-YUMQZZPRSA-N
MW303.20 g/mol
LogP2.54
Rot. Bonds5

About (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid

(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid (PubChem CID 11392499) has the molecular formula C11H8F3N3O4 and a molecular weight of 303.20 g/mol. Its IUPAC name is (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid
PubChem CID11392499
Molecular FormulaC11H8F3N3O4
Molecular Weight303.20 g/mol
Exact Mass303.05
IUPAC Name(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid
SMILES[N-]=[N+]=N[C@@H]([C@H](OC(=O)c1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)8(16-17-15)7(9(18)19)21-10(20)6-4-2-1-3-5-6/h1-5,7-8H,(H,18,19)/t7-,8-/m0/s1
InChIKeyLKXPHJDQLQJYBP-YUMQZZPRSA-N
XLogP2.54
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.54
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)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid?
The IUPAC name of (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid (CID 11392499) is (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid is [N-]=[N+]=N[C@@H]([C@H](OC(=O)c1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid?
The InChIKey is LKXPHJDQLQJYBP-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H8F3N3O4/c12-11(13,14)8(16-17-15)7(9(18)19)21-10(20)6-4-2-1-3-5-6/h1-5,7-8H,(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid?
(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid has a molecular weight of 303.20 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 11392499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).