5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline

C36H44BrF6N3O4 — CID 160668373

IUPAC5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
SMILESC.CCOC(OCC)c1ccc(Br)cn1.CCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO2.C10H14BrNO2.C7H6F3N.CH4/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;1-3-13-10(14-4-2)9-6-5-8(11)7-12-9;8-7(9,10)5-2-1-3-6(11)4-5;/h5-9,11-12,17H,3-4,10H2,1-2H3;5-7,10H,3-4H2,1-2H3;1-4H,11H2;1H4
InChIKeyRMPMOQDHLJIYOX-UHFFFAOYSA-N
MW776.66 g/mol
LogP10.60
Rot. Bonds12

About 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline

5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline (PubChem CID 160668373) has the molecular formula C36H44BrF6N3O4 and a molecular weight of 776.66 g/mol. Its IUPAC name is 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
PubChem CID160668373
Molecular FormulaC36H44BrF6N3O4
Molecular Weight776.66 g/mol
Exact Mass775.24
IUPAC Name5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline
SMILESC.CCOC(OCC)c1ccc(Br)cn1.CCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3NO2.C10H14BrNO2.C7H6F3N.CH4/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;1-3-13-10(14-4-2)9-6-5-8(11)7-12-9;8-7(9,10)5-2-1-3-6(11)4-5;/h5-9,11-12,17H,3-4,10H2,1-2H3;5-7,10H,3-4H2,1-2H3;1-4H,11H2;1H4
InChIKeyRMPMOQDHLJIYOX-UHFFFAOYSA-N
XLogP10.60
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.66
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline (CID 160668373) is 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline is C.CCOC(OCC)c1ccc(Br)cn1.CCOC(OCC)c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
The InChIKey is RMPMOQDHLJIYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2.C10H14BrNO2.C7H6F3N.CH4/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;1-3-13-10(14-4-2)9-6-5-8(11)7-12-9;8-7(9,10)5-2-1-3-6(11)4-5;/h5-9,11-12,17H,3-4,10H2,1-2H3;5-7,10H,3-4H2,1-2H3;1-4H,11H2;1H4.
What are the key properties of 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline?
5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline has a molecular weight of 776.66 g/mol, XLogP of 10.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(diethoxymethyl)pyridine;2-(diethoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyridine;methane;3-(trifluoromethyl)aniline is sourced from PubChem (CID 160668373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).