5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid

C28H30BBrF6N2O2 — CID 159639875

IUPAC5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESC.C.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(Br)cn1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N.C7H6BF3O2.C6H6BrN.2CH4/c1-9-5-6-11(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;1-5-2-3-6(7)4-8-5;;/h2-8H,1H3;1-4,12-13H;2-4H,1H3;2*1H4
InChIKeyMQFGYCFJKYZHFJ-UHFFFAOYSA-N
MW631.26 g/mol
LogP7.89
Rot. Bonds2

About 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid

5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 159639875) has the molecular formula C28H30BBrF6N2O2 and a molecular weight of 631.26 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID159639875
Molecular FormulaC28H30BBrF6N2O2
Molecular Weight631.26 g/mol
Exact Mass630.15
IUPAC Name5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
SMILESC.C.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(Br)cn1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N.C7H6BF3O2.C6H6BrN.2CH4/c1-9-5-6-11(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;1-5-2-3-6(7)4-8-5;;/h2-8H,1H3;1-4,12-13H;2-4H,1H3;2*1H4
InChIKeyMQFGYCFJKYZHFJ-UHFFFAOYSA-N
XLogP7.89
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.26
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
CID 136167006
4'-(4-Bromophenyl)-2,2':6',2''-terpyridine
CID 10762837
5-(4-Bromophenyl)-2,2'-bipyridine
CID 12186608
6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
2,2'-(4,4'-Bis(trifluoromethyl)-[1,1'-biphenyl]-2,2'-diyl)dipyridine
CID 101422913
2-[2-[2-Pyridin-2-yl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]pyridine
CID 102287598
5-Bromo-2-[[3-(trifluoromethyl)phenyl]methyl]pyridine
CID 135044835
2-[(1S,2S)-1,2-bis(4-fluorophenyl)-2-pyridin-2-ylethyl]pyridine
CID 139188402
2,6-Bis(4-fluorophenyl)-4-(pyridin-4-yl)pyridine
CID 139291631
2-(4-(Tert-butyl)-2'-(pyridin-2-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)-5-fluoropyridine
CID 155908904
6,6'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-(trifluoromethyl)pyridine)
CID 155908913

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid (CID 159639875) is 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid is C.C.Cc1ccc(-c2cccc(C(F)(F)F)c2)cn1.Cc1ccc(Br)cn1.OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is MQFGYCFJKYZHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N.C7H6BF3O2.C6H6BrN.2CH4/c1-9-5-6-11(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;1-5-2-3-6(7)4-8-5;;/h2-8H,1H3;1-4,12-13H;2-4H,1H3;2*1H4.
What are the key properties of 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid?
5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 631.26 g/mol, XLogP of 7.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 159639875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).