Chemical Properties of Fluoxetine (CAS 54910-89-3)

InChI

InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

InChI Key

RTHCYVBBDHJXIQ-UHFFFAOYSA-N

Formula

C17H18F3NO

SMILES

CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1

Molecular Weight¹

309.33

CAS

54910-89-3

Other Names

• (+/-)-N-Methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine
• (.+/-.)-N-Methyl-3-phenyl-3-[(«alpha»,la,«alpha»-trifluoro-p-tolyl)oxy]propylamine
• (.+/-.)-N-Methyl-3-phenyl-3-[(«alpha»,«alpha»,«alpha»-trifluoro-p-tolyl)oxy]propylamine
• Benzenepropanamine, N-methyl-«gamma»-[4-(trifluoromethyl)phenoxy]-
• Benzenepropanamine, N-methyl-«gamma»-[4-(trifluoromethyl)phenoxy]-, (.+/-.)-
• N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine
• N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
• Prozac

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6365		Relay (1.0) Calculated Property
ΔfG°	-292.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-655.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.07	kJ/mol	Joback Calculated Property
ΔvapH°	88.35	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-1.59		Aq. Solubility Prediction
logPoct/wat	4.435		Crippen Calculated Property
McVol	224.030	ml/mol	McGowan Calculated Property
Pc	1865.94	kPa	Joback Calculated Property
Inp	[1887.90; 1887.90]
Inp	1887.90		NIST
Inp	1887.90		NIST
Tboil	603.34	K	Relay (1.0) Calculated Property
Tc	833.28	K	Relay (1.0) Calculated Property
Tfus	453.65	K	Aq. Solubility Prediction
Vc	0.796	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[634.93; 714.26]	J/mol×K	[713.43; 923.89]
Cp,gas	634.93	J/mol×K	713.43	Joback Calculated Property
Cp,gas	650.83	J/mol×K	748.51	Joback Calculated Property
Cp,gas	665.57	J/mol×K	783.58	Joback Calculated Property
Cp,gas	679.22	J/mol×K	818.66	Joback Calculated Property
Cp,gas	691.83	J/mol×K	853.74	Joback Calculated Property
Cp,gas	703.49	J/mol×K	888.81	Joback Calculated Property
Cp,gas	714.26	J/mol×K	923.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fluoxetine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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