2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid

C47H44BF9N4O3 — CID 162158851

IUPAC2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCCc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(C)nc1.Cc1ccc(O)cn1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N.C13H10F3N.C7H6BF3O2.C7H9N.C6H7NO/c1-2-13-7-6-11(9-18-13)10-4-3-5-12(8-10)14(15,16)17;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7-5/h3-9H,2H2,1H3;2-8H,1H3;1-4,12-13H;3-5H,1-2H3;2-4,8H,1H3
InChIKeyZMESOZGRSYYYIB-UHFFFAOYSA-N
MW894.69 g/mol
LogP11.58
Rot. Bonds4

About 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid

2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 162158851) has the molecular formula C47H44BF9N4O3 and a molecular weight of 894.69 g/mol. Its IUPAC name is 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID162158851
Molecular FormulaC47H44BF9N4O3
Molecular Weight894.69 g/mol
Exact Mass894.34
IUPAC Name2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCCc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(C)nc1.Cc1ccc(O)cn1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N.C13H10F3N.C7H6BF3O2.C7H9N.C6H7NO/c1-2-13-7-6-11(9-18-13)10-4-3-5-12(8-10)14(15,16)17;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7-5/h3-9H,2H2,1H3;2-8H,1H3;1-4,12-13H;3-5H,1-2H3;2-4,8H,1H3
InChIKeyZMESOZGRSYYYIB-UHFFFAOYSA-N
XLogP11.58
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.69
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid with MolForge

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Related Compounds

2-(Pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 56981516
2-[4-(3,5-Ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012905
2-Methyl-5-pentan-3-ylpyridin-3-ol;2-methyl-5-propan-2-yl-4-(trifluoromethyl)pyridine
CID 143869962
6-But-1-ynylpyridin-3-ol;ethane;methylcyclobutane;2-methyl-5-[3-methyl-4-(4-propan-2-yl-3-pyridinyl)phenyl]-3-(trifluoromethyl)pyridine
CID 155584633
(1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-2-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-4-ylpenta-1,4-dien-3-one;(1E,4E)-1-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 157487019
6-[2-(4-Iodophenyl)-3-methylbutan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]pyridin-3-ol;6-[3-methyl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]butan-2-yl]pyridin-3-ol
CID 158624314
Diethoxyphosphanylformyl iodide;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 161464394
1-[Chloro(ethoxy)phosphoryl]oxyethane;2-(diethoxyphosphorylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;(6-methyl-3-pyridinyl) trifluoromethanesulfonate;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 161987607
5-[1-[2-[5-[8-[2-[5-(5,8-Difluoroquinolin-6-yl)-3-hydroxy-2-pyridinyl]propyl]-6-fluoroquinolin-3-yl]-3-hydroxy-2-pyridinyl]propyl]-5-fluoroquinolin-1-ium-6-yl]-2-propan-2-ylpyridin-3-ol
CID 168882883
5-(6-Amino-8-fluoroquinolin-3-yl)-2-[5-[5-[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]-3-hydroxy-2-pyridinyl]hexan-2-yl]pyridin-3-ol
CID 168883061
2,6-Bis[bis(2-pyridylmethyl) aminoethyl]-4-methylphenol
CID 129693569
6-(2,8-Bis-trifluoromethyl-quinolin-4-ylmethyl)-pyridin-3-ol
CID 17039583

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid (CID 162158851) is 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid is CCc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(C)nc1.Cc1ccc(O)cn1.OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is ZMESOZGRSYYYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N.C13H10F3N.C7H6BF3O2.C7H9N.C6H7NO/c1-2-13-7-6-11(9-18-13)10-4-3-5-12(8-10)14(15,16)17;1-9-5-6-11(8-17-9)10-3-2-4-12(7-10)13(14,15)16;9-7(10,11)5-2-1-3-6(4-5)8(12)13;1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7-5/h3-9H,2H2,1H3;2-8H,1H3;1-4,12-13H;3-5H,1-2H3;2-4,8H,1H3.
What are the key properties of 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 894.69 g/mol, XLogP of 11.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyridine;2-ethyl-5-[3-(trifluoromethyl)phenyl]pyridine;6-methylpyridin-3-ol;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 162158851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).