(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine

C25H22F5NO2 — CID 21308853

IUPAC(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine
SMILESFc1ccc(C2[C@H](OCc3cc(F)cc(C(F)(F)F)c3)OCCN2Cc2ccccc2)cc1
InChIInChI=1S/C25H22F5NO2/c26-21-8-6-19(7-9-21)23-24(32-11-10-31(23)15-17-4-2-1-3-5-17)33-16-18-12-20(25(28,29)30)14-22(27)13-18/h1-9,12-14,23-24H,10-11,15-16H2/t23?,24-/m0/s1
InChIKeyJQAJHNNDZQBGPY-CGAIIQECSA-N
MW463.45 g/mol
LogP6.10
Rot. Bonds6

About (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine

(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine (PubChem CID 21308853) has the molecular formula C25H22F5NO2 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine
PubChem CID21308853
Molecular FormulaC25H22F5NO2
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine
SMILESFc1ccc(C2[C@H](OCc3cc(F)cc(C(F)(F)F)c3)OCCN2Cc2ccccc2)cc1
InChIInChI=1S/C25H22F5NO2/c26-21-8-6-19(7-9-21)23-24(32-11-10-31(23)15-17-4-2-1-3-5-17)33-16-18-12-20(25(28,29)30)14-22(27)13-18/h1-9,12-14,23-24H,10-11,15-16H2/t23?,24-/m0/s1
InChIKeyJQAJHNNDZQBGPY-CGAIIQECSA-N
XLogP6.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine?
The IUPAC name of (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine (CID 21308853) is (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine.
What is the SMILES notation for (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine?
The canonical SMILES for (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine is Fc1ccc(C2[C@H](OCc3cc(F)cc(C(F)(F)F)c3)OCCN2Cc2ccccc2)cc1.
What is the InChIKey of (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine?
The InChIKey is JQAJHNNDZQBGPY-CGAIIQECSA-N. The full InChI is InChI=1S/C25H22F5NO2/c26-21-8-6-19(7-9-21)23-24(32-11-10-31(23)15-17-4-2-1-3-5-17)33-16-18-12-20(25(28,29)30)14-22(27)13-18/h1-9,12-14,23-24H,10-11,15-16H2/t23?,24-/m0/s1.
What are the key properties of (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine?
(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine has a molecular weight of 463.45 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine is sourced from PubChem (CID 21308853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).