Chemical Properties of Flupenthixol M (desalkyl-dihydro-), monoacetylated

InChI

InChI=1S/C23H25F3N2OS/c1-16(29)28-13-11-27(12-14-28)10-4-6-18-19-5-2-3-7-21(19)30-22-9-8-17(15-20(18)22)23(24,25)26/h2-3,5,7-9,15,18H,4,6,10-14H2,1H3

InChI Key

PVXUUDCTMLHZFO-UHFFFAOYSA-N

Formula

C23H25F3N2OS

SMILES

CC(=O)N1CCN(CCCC2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1

Molecular Weight¹

434.53

• 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.28	eV	Relay (1.0) Calculated Property
log10WS	-4.92		Relay (1.0) Calculated Property
logPoct/wat	5.246		Crippen Calculated Property
McVol	308.880	ml/mol	McGowan Calculated Property
Inp	[3054.00; 3054.00]
Inp	3054.00		NIST
Inp	3054.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Flupenthixol M (desalkyl-dihydro-), monoacetylated.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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