Metabolite Norfluoxetine acid

Name
Norfluoxetine acid
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 310.2678
Monoisotopic: 310.081678897
Chemical Formula
C16H13F3O3
InChI Key
QXMMAJMDXZHOET-UHFFFAOYSA-N
InChI
InChI=1S/C16H13F3O3/c17-16(18,19)12-6-8-13(9-7-12)22-14(10-15(20)21)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)
IUPAC Name
3-phenyl-3-[4-(trifluoromethyl)phenoxy]propanoic acid
SMILES
OC(=O)CC(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/MSsplash10-0udj-0900000000-988ecee0bccde4ee4957
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0r29-3910000000-c92ee2cd590e7b278abc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1950000000-4544a2e57d0f29d93f99
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ik9-1900000000-5d41c78f35782d47128f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-551f07d382f97f1c8f08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-116r-1930000000-63ba8739866f00747c79
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.1654
predicted
DeepCCS 1.0 (2019)
[M+H]+170.52342
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.61656
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0125 mg/mLALOGPS
logP3.93ALOGPS
logP4.19Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.2Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity73.56 m3·mol-1Chemaxon
Polarizability27.61 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon