2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride

C32H31ClF6N2O3 — CID 161426183

IUPAC2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride
SMILESCCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Cl.O=Cc1ccc(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F3NO2.C14H10F3NO.ClH/c1-3-23-17(24-4-2)16-9-8-14(12-22-16)10-13-6-5-7-15(11-13)18(19,20)21;15-14(16,17)12-3-1-2-10(7-12)6-11-4-5-13(9-19)18-8-11;/h5-9,11-12,17H,3-4,10H2,1-2H3;1-5,7-9H,6H2;1H
InChIKeySOADSTNHKJDMDR-UHFFFAOYSA-N
MW641.05 g/mol
LogP8.69
Rot. Bonds10

About 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride

2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride (PubChem CID 161426183) has the molecular formula C32H31ClF6N2O3 and a molecular weight of 641.05 g/mol. Its IUPAC name is 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride
PubChem CID161426183
Molecular FormulaC32H31ClF6N2O3
Molecular Weight641.05 g/mol
Exact Mass640.19
IUPAC Name2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride
SMILESCCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Cl.O=Cc1ccc(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H20F3NO2.C14H10F3NO.ClH/c1-3-23-17(24-4-2)16-9-8-14(12-22-16)10-13-6-5-7-15(11-13)18(19,20)21;15-14(16,17)12-3-1-2-10(7-12)6-11-4-5-13(9-19)18-8-11;/h5-9,11-12,17H,3-4,10H2,1-2H3;1-5,7-9H,6H2;1H
InChIKeySOADSTNHKJDMDR-UHFFFAOYSA-N
XLogP8.69
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.05
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride?
The IUPAC name of 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride (CID 161426183) is 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride.
What is the SMILES notation for 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride?
The canonical SMILES for 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride is CCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Cl.O=Cc1ccc(Cc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride?
The InChIKey is SOADSTNHKJDMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2.C14H10F3NO.ClH/c1-3-23-17(24-4-2)16-9-8-14(12-22-16)10-13-6-5-7-15(11-13)18(19,20)21;15-14(16,17)12-3-1-2-10(7-12)6-11-4-5-13(9-19)18-8-11;/h5-9,11-12,17H,3-4,10H2,1-2H3;1-5,7-9H,6H2;1H.
What are the key properties of 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride?
2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride has a molecular weight of 641.05 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 161426183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).