3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C26H14BBrF8N4O2 — CID 159418327

IUPAC3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESN#Cc1cc(F)cc(-c2ccc(C(F)(F)F)nc2)c1.N#Cc1cc(F)cc(Br)c1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H6F4N2.C7H3BrFN.C6H5BF3NO2/c14-11-4-8(6-18)3-10(5-11)9-1-2-12(19-7-9)13(15,16)17;8-6-1-5(4-10)2-7(9)3-6;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-5,7H;1-3H;1-3,12-13H
InChIKeyLPLGKPHUVDMHNA-UHFFFAOYSA-N
MW657.12 g/mol
LogP6.02
Rot. Bonds2

About 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 159418327) has the molecular formula C26H14BBrF8N4O2 and a molecular weight of 657.12 g/mol. Its IUPAC name is 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID159418327
Molecular FormulaC26H14BBrF8N4O2
Molecular Weight657.12 g/mol
Exact Mass656.03
IUPAC Name3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESN#Cc1cc(F)cc(-c2ccc(C(F)(F)F)nc2)c1.N#Cc1cc(F)cc(Br)c1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H6F4N2.C7H3BrFN.C6H5BF3NO2/c14-11-4-8(6-18)3-10(5-11)9-1-2-12(19-7-9)13(15,16)17;8-6-1-5(4-10)2-7(9)3-6;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-5,7H;1-3H;1-3,12-13H
InChIKeyLPLGKPHUVDMHNA-UHFFFAOYSA-N
XLogP6.02
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
2-(5-Bromo-2-fluorophenyl)nicotinonitrile
CID 22285297
3-(5-Bromo-2-fluorophenyl)pyridine-2-carbonitrile
CID 22473547
3-(5-Bromo-2-pyridinyl)-5-fluorobenzonitrile
CID 57443463
5-Bromo-2-[5-(5-bromo-2-pyridinyl)-2,4-difluorophenyl]pyridine
CID 59621408
6'-(3-Bromo-phenyl)-2'-methyl-6-trifluoromethyl-[3,4']bipyridinyl
CID 67393554
3-Fluoro-5-[5-[[[3-fluoro-5-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methylamino]methyl]-6-(trifluoromethyl)pyridin-3-yl]benzonitrile
CID 123586479
3-Bromo-2-fluoro-5-pyridin-2-ylbenzonitrile
CID 126577780
3-Bromo-6-[3-(5-bromo-2-pyridinyl)-2-fluorophenyl]-2-fluoropyridine
CID 140191723
2-(3-Bromo-5-fluorophenyl)-5-fluoro-4-phenylpyridine
CID 140898227
2-(3-Bromo-5-fluorophenyl)-4-phenylpyridine
CID 140898228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 159418327) is 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is N#Cc1cc(F)cc(-c2ccc(C(F)(F)F)nc2)c1.N#Cc1cc(F)cc(Br)c1.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is LPLGKPHUVDMHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2.C7H3BrFN.C6H5BF3NO2/c14-11-4-8(6-18)3-10(5-11)9-1-2-12(19-7-9)13(15,16)17;8-6-1-5(4-10)2-7(9)3-6;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-5,7H;1-3H;1-3,12-13H.
What are the key properties of 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 657.12 g/mol, XLogP of 6.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 159418327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).