Metabolite Norfluoxetine alcohol

Name
Norfluoxetine alcohol
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 296.2843
Monoisotopic: 296.102414339
Chemical Formula
C16H15F3O2
InChI Key
WMLVVHKCLDWGLW-UHFFFAOYSA-N
InChI
InChI=1S/C16H15F3O2/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15,20H,10-11H2
IUPAC Name
3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-ol
SMILES
OCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8920000000-24f62925067daec65089
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-7910000000-29dbd9fde0adc08f4aa4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0930000000-bc63ea47c7750cc8c53a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0wml-2940000000-32097effd8b6c2f8f34d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-53cd4abc8d0dfcc1663d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-a76fd35dbca4c8610439
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.77477
predicted
DeepCCS 1.0 (2019)
[M+H]+168.13277
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.22592
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0138 mg/mLALOGPS
logP4.04ALOGPS
logP3.85Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.88Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity73.94 m3·mol-1Chemaxon
Polarizability27.67 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon