[(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate

C20H20Cl3FN2O2 — CID 11762078

IUPAC[(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1OCCN([C@H](C)c2ccccc2)[C@@H]1c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H20Cl3FN2O2/c1-13(14-5-3-2-4-6-14)26-11-12-27-18(28-19(25)20(21,22)23)17(26)15-7-9-16(24)10-8-15/h2-10,13,17-18,25H,11-12H2,1H3/b25-19+/t13-,17-,18-/m1/s1
InChIKeyALIJMLCUJRQDKK-CFEDMEPCSA-N
MW445.75 g/mol
LogP5.65
Rot. Bonds4

About [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate

[(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 11762078) has the molecular formula C20H20Cl3FN2O2 and a molecular weight of 445.75 g/mol. Its IUPAC name is [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate
PubChem CID11762078
Molecular FormulaC20H20Cl3FN2O2
Molecular Weight445.75 g/mol
Exact Mass444.06
IUPAC Name[(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1OCCN([C@H](C)c2ccccc2)[C@@H]1c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C20H20Cl3FN2O2/c1-13(14-5-3-2-4-6-14)26-11-12-27-18(28-19(25)20(21,22)23)17(26)15-7-9-16(24)10-8-15/h2-10,13,17-18,25H,11-12H2,1H3/b25-19+/t13-,17-,18-/m1/s1
InChIKeyALIJMLCUJRQDKK-CFEDMEPCSA-N
XLogP5.65
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.75
LogP ≤ 55.65
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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Related Compounds

Aprepitant Impurity 81
CID 123159573
(2S,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-ol
CID 11833536
N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
CID 11048088
(2R,3S)-2-[2-(3-fluorophenyl)ethoxy]-3-phenylmorpholine
CID 18662983
(2R,3S)-3-(4-fluorophenyl)-2-[2-(4-fluorophenyl)ethoxy]morpholine
CID 22860724
(2S,3R)-4-benzyl-3-(4-fluorophenyl)morpholin-2-ol
CID 24770313
(2R,3S)-2-[2-(4-fluoro-3,5-dimethylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine
CID 53717760
[4-Benzyl-3-(4-fluorophenyl)morpholin-2-yl] acetate
CID 53934489
(2R,3S)-2-[2-(3-fluoro-5-methylphenyl)ethoxy]-3-(4-fluorophenyl)morpholine
CID 54207196
(2S)-3-(4-fluorophenyl)-2-(oxan-2-yloxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 57629393
(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-ol
CID 58105335
[(2R,3R)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,2,2-trichloroethanimidate
CID 58105336

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate (CID 11762078) is [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1OCCN([C@H](C)c2ccccc2)[C@@H]1c1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is ALIJMLCUJRQDKK-CFEDMEPCSA-N. The full InChI is InChI=1S/C20H20Cl3FN2O2/c1-13(14-5-3-2-4-6-14)26-11-12-27-18(28-19(25)20(21,22)23)17(26)15-7-9-16(24)10-8-15/h2-10,13,17-18,25H,11-12H2,1H3/b25-19+/t13-,17-,18-/m1/s1.
What are the key properties of [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate?
[(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 445.75 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11762078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).