[(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

C10H10Cl3F2N7O4 — CID 139575448

IUPAC[(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(F)(F)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3F2N7O4/c1-3(23)24-6-4(2-19-21-17)25-7(26-8(16)10(11,12)13)5(20-22-18)9(6,14)15/h4-7,16H,2H2,1H3/b16-8+/t4-,5?,6-,7?/m1/s1
InChIKeyHJTNCVKRVGEPNL-RBPGRFJJSA-N
MW436.59 g/mol
LogP3.63
Rot. Bonds5

About [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

[(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 139575448) has the molecular formula C10H10Cl3F2N7O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID139575448
Molecular FormulaC10H10Cl3F2N7O4
Molecular Weight436.59 g/mol
Exact Mass434.98
IUPAC Name[(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(F)(F)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3F2N7O4/c1-3(23)24-6-4(2-19-21-17)25-7(26-8(16)10(11,12)13)5(20-22-18)9(6,14)15/h4-7,16H,2H2,1H3/b16-8+/t4-,5?,6-,7?/m1/s1
InChIKeyHJTNCVKRVGEPNL-RBPGRFJJSA-N
XLogP3.63
TPSA166.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-5-azido-2-(azidomethyl)-3,3-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 139575446
[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate
CID 167267417
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 71661266
[(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 12994833
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 67729122
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14081765
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 139575448) is [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/OC1O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(F)(F)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is HJTNCVKRVGEPNL-RBPGRFJJSA-N. The full InChI is InChI=1S/C10H10Cl3F2N7O4/c1-3(23)24-6-4(2-19-21-17)25-7(26-8(16)10(11,12)13)5(20-22-18)9(6,14)15/h4-7,16H,2H2,1H3/b16-8+/t4-,5?,6-,7?/m1/s1.
What are the key properties of [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 436.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-azido-2-(azidomethyl)-4,4-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 139575448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).