[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate

C19H18Cl3FN2O2 — CID 58105342

IUPAC[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl3FN2O2/c20-19(21,22)18(24)27-17-16(14-6-8-15(23)9-7-14)25(10-11-26-17)12-13-4-2-1-3-5-13/h1-9,16-17,24H,10-12H2/b24-18+/t16-,17-/m0/s1
InChIKeyPBADDDKVPYHYHL-IHSGVGNGSA-N
MW431.72 g/mol
LogP5.09
Rot. Bonds4

About [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate

[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 58105342) has the molecular formula C19H18Cl3FN2O2 and a molecular weight of 431.72 g/mol. Its IUPAC name is [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate
PubChem CID58105342
Molecular FormulaC19H18Cl3FN2O2
Molecular Weight431.72 g/mol
Exact Mass430.04
IUPAC Name[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H18Cl3FN2O2/c20-19(21,22)18(24)27-17-16(14-6-8-15(23)9-7-14)25(10-11-26-17)12-13-4-2-1-3-5-13/h1-9,16-17,24H,10-12H2/b24-18+/t16-,17-/m0/s1
InChIKeyPBADDDKVPYHYHL-IHSGVGNGSA-N
XLogP5.09
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.72
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate (CID 58105342) is [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1OCCN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is PBADDDKVPYHYHL-IHSGVGNGSA-N. The full InChI is InChI=1S/C19H18Cl3FN2O2/c20-19(21,22)18(24)27-17-16(14-6-8-15(23)9-7-14)25(10-11-26-17)12-13-4-2-1-3-5-13/h1-9,16-17,24H,10-12H2/b24-18+/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate?
[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 431.72 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 58105342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).