Chemical Properties of Phenyl-(4-fluorophenyl)-(5-pyrimidinyl)carbinol

InChI

InChI=1S/C17H13FN2O/c18-16-8-6-14(7-9-16)17(21,13-4-2-1-3-5-13)15-10-19-12-20-11-15/h1-12,21H

InChI Key

SJIBRANLJCPUBV-UHFFFAOYSA-N

Formula

C17H13FN2O

SMILES

OC(c1ccccc1)(c1ccc(F)cc1)c1cncnc1

Molecular Weight¹

280.30

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.11		Relay (1.0) Calculated Property
logPoct/wat	2.900		Crippen Calculated Property
McVol	206.710	ml/mol	McGowan Calculated Property
I	[3574.00; 3574.00]
I	3574.00		NIST
I	3574.00		NIST
Tboil	619.68	K	Relay (1.0) Calculated Property
Tfus	381.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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 Phenyl-(4-fluorophenyl)-(5-pyrimidinyl)carbinol.

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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