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

C18H16F3N3O3 — CID 11222691

IUPAC[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]([C@@H](COCc1ccccc1)OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)16(23-24-22)15(12-26-11-13-7-3-1-4-8-13)27-17(25)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+/m1/s1
InChIKeyNCCDCNFMYZSHJL-CVEARBPZSA-N
MW379.34 g/mol
LogP4.67
Rot. Bonds8

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

[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate (PubChem CID 11222691) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
PubChem CID11222691
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]([C@@H](COCc1ccccc1)OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)16(23-24-22)15(12-26-11-13-7-3-1-4-8-13)27-17(25)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+/m1/s1
InChIKeyNCCDCNFMYZSHJL-CVEARBPZSA-N
XLogP4.67
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
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

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CID 489480
[(2S,3S)-3-azido-4,4,4-trifluoro-1-hydroxybutan-2-yl] benzoate
CID 11289235
(5-Azido-3-benzoyloxy-4-fluoro-tetrahydrofuran-2-yl)methyl benzoate
CID 489481
(2S,3S)-3-azido-2-benzoyloxy-4,4,4-trifluorobutanoic acid
CID 11392499
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
2,3-di-O-benzoyl-4-deoxy-4-fluoro-d-xylopyranosyl azide
CID 129847371
[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
CID 134933589
[2-Azido-1-(4-fluorophenyl)ethyl] 2-iodobenzoate
CID 177855775
(E)-2-benzoyloxyethyl-[2-benzoyloxyethyl(oxido)azaniumylidene]-oxidoazanium
CID 177607821
4-Octadecene-1,3-diol, 2-azido-, 3-benzoate, (2S,3R,4E)-
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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate?
The IUPAC name of [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate (CID 11222691) is [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate.
What is the SMILES notation for [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate?
The canonical SMILES for [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate is [N-]=[N+]=N[C@@H]([C@@H](COCc1ccccc1)OC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate?
The InChIKey is NCCDCNFMYZSHJL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)16(23-24-22)15(12-26-11-13-7-3-1-4-8-13)27-17(25)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+/m1/s1.
What are the key properties of [(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate?
[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate has a molecular weight of 379.34 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 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-phenylmethoxybutan-2-yl] benzoate is sourced from PubChem (CID 11222691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).