[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate

C11H10F3N3O3 — CID 11289235

IUPAC[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]([C@@H](CO)OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)9(16-17-15)8(6-18)20-10(19)7-4-2-1-3-5-7/h1-5,8-9,18H,6H2/t8-,9+/m1/s1
InChIKeyLPMCMYLCGFTQNM-BDAKNGLRSA-N
MW289.21 g/mol
LogP2.45
Rot. Bonds5

About [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate

[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate (PubChem CID 11289235) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate
PubChem CID11289235
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]([C@@H](CO)OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)9(16-17-15)8(6-18)20-10(19)7-4-2-1-3-5-7/h1-5,8-9,18H,6H2/t8-,9+/m1/s1
InChIKeyLPMCMYLCGFTQNM-BDAKNGLRSA-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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Related Compounds

Benzoic acid, 3-fluoro-2-hydroxypropyl ester
CID 44086
[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
CID 11222691
(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid
CID 11392499
[(Z,2R)-3,3-difluoro-2,6-dihydroxyhex-4-enyl] benzoate
CID 102039376
[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
CID 134933589
(5,5,5-Trifluoro-3-hydroxypentyl) benzoate
CID 164683820
[(3S)-4,4-difluoro-3-hydroxyhex-5-enyl] benzoate
CID 177849870
4-Octadecene-1,3-diol, 2-azido-, 3-benzoate, (2S,3R,4E)-
CID 10972033
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
3-Azidopropyl benzoate
CID 21592773
[(2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate
CID 54166218
(4,4,4-Trifluoro-2,3-dihydroxybutyl) benzoate
CID 4582108

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate?
The IUPAC name of [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate (CID 11289235) is [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate.
What is the SMILES notation for [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate?
The canonical SMILES for [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate is [N-]=[N+]=N[C@@H]([C@@H](CO)OC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate?
The InChIKey is LPMCMYLCGFTQNM-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c12-11(13,14)9(16-17-15)8(6-18)20-10(19)7-4-2-1-3-5-7/h1-5,8-9,18H,6H2/t8-,9+/m1/s1.
What are the key properties of [(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate?
[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] 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)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate is sourced from PubChem (CID 11289235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).