[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

C14H16F3NO6 — CID 71254590

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESOC[C@H]1OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16F3NO6/c15-14(16,17)13(18-7-4-2-1-3-5-7)24-12-11(22)10(21)9(20)8(6-19)23-12/h1-5,8-12,19-22H,6H2/b18-13+/t8-,9-,10+,11-,12?/m1/s1
InChIKeyYSACGUGUQMGVOG-JBCMVZOJSA-N
MW351.28 g/mol
LogP0.10
Rot. Bonds3

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 71254590) has the molecular formula C14H16F3NO6 and a molecular weight of 351.28 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
PubChem CID71254590
Molecular FormulaC14H16F3NO6
Molecular Weight351.28 g/mol
Exact Mass351.09
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESOC[C@H]1OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16F3NO6/c15-14(16,17)13(18-7-4-2-1-3-5-7)24-12-11(22)10(21)9(20)8(6-19)23-12/h1-5,8-12,19-22H,6H2/b18-13+/t8-,9-,10+,11-,12?/m1/s1
InChIKeyYSACGUGUQMGVOG-JBCMVZOJSA-N
XLogP0.10
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 71254590) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is OC[C@H]1OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The InChIKey is YSACGUGUQMGVOG-JBCMVZOJSA-N. The full InChI is InChI=1S/C14H16F3NO6/c15-14(16,17)13(18-7-4-2-1-3-5-7)24-12-11(22)10(21)9(20)8(6-19)23-12/h1-5,8-12,19-22H,6H2/b18-13+/t8-,9-,10+,11-,12?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 351.28 g/mol, XLogP of 0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 71254590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).