Metabolite Norfluoxetine

Name

Norfluoxetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K8D70XE2F4

CAS number

Not Available

Weight

Average: 295.2995
Monoisotopic: 295.118398754

Chemical Formula

C₁₆H₁₆F₃NO

InChI Key

WIQRCHMSJFFONW-UHFFFAOYSA-N

InChI

InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2

IUPAC Name

3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

SMILES

NCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

Reactions

Fluoxetine

Norfluoxetine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-9530000000-1d1921b3e558002b4265
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-001i-0930000000-12529dbdb377b88c4733
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-08fr-0900000000-05fc106f911df500cfaa
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-0900000000-855cefc7af9cdec22287
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-053r-0900000000-8a2cb526ea6f38118096
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0a4i-0900000000-5f755900e576941440f9
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0a4i-0900000000-04475c118e62898d8dd3
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0a4i-2900000000-e430a1b96151050f596e
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0a4l-6900000000-ee6c1f78837485d4929d
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-004l-9300000000-eedceb33116e0494f251
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-014l-9200000000-2a90c866a2a01ea5fabe
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0gdl-9100000000-c962014ce63f6ae6d46a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-015d-4960000000-cf1f8b175ab548b158a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ik9-0960000000-9d5366d49f538ab21fe3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0920000000-859b3e370f827529128e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1910000000-0c2db2a0b0446205fba1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gvp-3950000000-6637fda494eda62d720f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-82115735634d15700d32

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.9628123	predicted	DarkChem Lite v0.1.0
[M-H]-	167.16911	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.0408123	predicted	DarkChem Lite v0.1.0
[M+H]+	169.52711	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.1877123	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.62025	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060551
ChemSpider: 4382
BindingDB: 50180661
ChEBI: 180876
ChEMBL: CHEMBL1494
Wikipedia: Seproxetine

Predicted Properties

Property	Value	Source
Water Solubility	0.00915 mg/mL	ALOGPS
logP	3.8	ALOGPS
logP	3.74	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	9.77	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	35.25 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	75.59 m³·mol^-1	Chemaxon
Polarizability	28.13 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Norfluoxetine

Structure for Norfluoxetine

Collision Cross Sections (CCS)