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

C14H16F3NO5 — CID 90106738

IUPAC[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESC[C@@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16F3NO5/c1-7-9(19)10(20)11(21)12(22-7)23-13(14(15,16)17)18-8-5-3-2-4-6-8/h2-7,9-12,19-21H,1H3/b18-13+/t7-,9-,10+,11+,12+/m0/s1
InChIKeyMFPBYQKWPOIPFI-MACSGRDTSA-N
MW335.28 g/mol
LogP1.12
Rot. Bonds2

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

[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 90106738) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
PubChem CID90106738
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESC[C@@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16F3NO5/c1-7-9(19)10(20)11(21)12(22-7)23-13(14(15,16)17)18-8-5-3-2-4-6-8/h2-7,9-12,19-21H,1H3/b18-13+/t7-,9-,10+,11+,12+/m0/s1
InChIKeyMFPBYQKWPOIPFI-MACSGRDTSA-N
XLogP1.12
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 90106738) is [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is C[C@@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The InChIKey is MFPBYQKWPOIPFI-MACSGRDTSA-N. The full InChI is InChI=1S/C14H16F3NO5/c1-7-9(19)10(20)11(21)12(22-7)23-13(14(15,16)17)18-8-5-3-2-4-6-8/h2-7,9-12,19-21H,1H3/b18-13+/t7-,9-,10+,11+,12+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 335.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 90106738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).