Chemical Properties of 3-Methoxytyramine, di-TFA

InChI

InChI=1S/C13H11F6NO4/c1-23-9-6-7(4-5-20-10(21)12(14,15)16)2-3-8(9)24-11(22)13(17,18)19/h2-3,6H,4-5H2,1H3,(H,20,21)

InChI Key

BCNUYVIWUMREID-UHFFFAOYSA-N

Formula

C13H11F6NO4

SMILES

COc1cc(CCN=C(O)C(F)(F)F)ccc1OC(=O)C(F)(F)F

Molecular Weight¹

359.22

Other Names

• 3-Methoxytyramine, TFA

• 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
logPoct/wat	3.224		Crippen Calculated Property
McVol	205.750	ml/mol	McGowan Calculated Property
Inp	[1580.00; 1595.00]
Inp	1595.00		NIST
Inp	1580.00		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, Ionization energy, Log10 of Water solubility in mol/l 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 3-Methoxytyramine, di-TFA.

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
• Joback Method
• McGowan Method
• NIST Webbook

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