Metabolite (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

Name
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 437.3512
Monoisotopic: 437.12257626
Chemical Formula
C20H18F7NO2
InChI Key
AFBDSAJOMZYQAI-CNOZUTPLSA-N
InChI
InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1
IUPAC Name
(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
SMILES
C[C@@H](O[C@H]1OCCN[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-059f-1950100000-a4578e059e574ebf21b7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4u-0090100000-627586fb6e6ec2226e44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0050900000-11c522316a59b8d98d0e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00li-0660900000-0c294615210ff2e19461
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05g4-1491400000-1742ccd9286041a55787
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0940000000-3d8809acc99c799fe3df
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4694000000-73c1fbb456574e9ebb22
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4u-0090100000-627586fb6e6ec2226e44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0050900000-11c522316a59b8d98d0e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00li-0660900000-0c294615210ff2e19461
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05g4-1491400000-1742ccd9286041a55787
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0940000000-3d8809acc99c799fe3df
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4694000000-73c1fbb456574e9ebb22
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.3006804
predicted
DarkChem Lite v0.1.0
[M-H]-185.3006804
predicted
DarkChem Lite v0.1.0
[M-H]-189.93633
predicted
DeepCCS 1.0 (2019)
[M-H]-189.93633
predicted
DeepCCS 1.0 (2019)
[M+H]+185.1208804
predicted
DarkChem Lite v0.1.0
[M+H]+185.1208804
predicted
DarkChem Lite v0.1.0
[M+H]+192.3319
predicted
DeepCCS 1.0 (2019)
[M+H]+192.3319
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.9481804
predicted
DarkChem Lite v0.1.0
[M+Na]+184.9481804
predicted
DarkChem Lite v0.1.0
[M+Na]+198.24443
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.24443
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061012
ChemSpider
8289470
ZINC
ZINC000089224316
Predicted Properties
PropertyValueSource
Water Solubility0.0101 mg/mLALOGPS
logP4.11ALOGPS
logP5.69Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)6.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area30.49 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity95.03 m3·mol-1Chemaxon
Polarizability36.2 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon