3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

C28H20BBrCl2F12N6O2 — CID 158801478

IUPAC3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)(F)c1ncc(-c2cc(Cl)cnc2C(F)(F)F)cn1.FC(F)(F)c1ncc(Cl)cc1Br
InChIInChI=1S/C11H14BF3N2O2.C11H4ClF6N3.C6H2BrClF3N/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-6-1-7(8(19-4-6)10(13,14)15)5-2-20-9(21-3-5)11(16,17)18;7-4-1-3(8)2-12-5(4)6(9,10)11/h5-6H,1-4H3;1-4H;1-2H
InChIKeyITNQNVHJZCOGAA-UHFFFAOYSA-N
MW862.11 g/mol
LogP9.54
Rot. Bonds2

About 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 158801478) has the molecular formula C28H20BBrCl2F12N6O2 and a molecular weight of 862.11 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID158801478
Molecular FormulaC28H20BBrCl2F12N6O2
Molecular Weight862.11 g/mol
Exact Mass860.01
IUPAC Name3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)(F)c1ncc(-c2cc(Cl)cnc2C(F)(F)F)cn1.FC(F)(F)c1ncc(Cl)cc1Br
InChIInChI=1S/C11H14BF3N2O2.C11H4ClF6N3.C6H2BrClF3N/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-6-1-7(8(19-4-6)10(13,14)15)5-2-20-9(21-3-5)11(16,17)18;7-4-1-3(8)2-12-5(4)6(9,10)11/h5-6H,1-4H3;1-4H;1-2H
InChIKeyITNQNVHJZCOGAA-UHFFFAOYSA-N
XLogP9.54
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.11
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine with MolForge

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Related Compounds

2-Bromo-3-fluoro-4-iodo-6-methylpyridine;5-(2-bromo-3-fluoro-6-methyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 157523361
5-(2,6-Dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine
CID 159076988
5-[4-Chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 159254743
5-Bromo-3-chloro-2-(difluoromethyl)pyridine;5-[5-chloro-6-(difluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 159932663
4-Chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 159944265
2-Chloro-4-ethyl-6-iodopyridine;5-(6-chloro-4-ethyl-2-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 161970938
[6-(Difluoromethyl)-5-methyl-3-pyridinyl]-[2-[4,5,5-trimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,2-dioxaborolan-4-yl]ethylidene]-lambda3-bromane
CID 148624422
4-Chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 158332741
N-[4-(5-amino-6-chloro-4-methyl-3-pyridinyl)-2-pyridinyl]-2-methylpyrimidin-4-amine;5-bromo-2-chloro-4-methylpyridin-3-amine;2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
CID 160331938
4-Chloro-6-(2-methyl-3-pyridinyl)pyrimidine;4,6-dichloropyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160429757

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 158801478) is 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.FC(F)(F)c1ncc(-c2cc(Cl)cnc2C(F)(F)F)cn1.FC(F)(F)c1ncc(Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is ITNQNVHJZCOGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3N2O2.C11H4ClF6N3.C6H2BrClF3N/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;12-6-1-7(8(19-4-6)10(13,14)15)5-2-20-9(21-3-5)11(16,17)18;7-4-1-3(8)2-12-5(4)6(9,10)11/h5-6H,1-4H3;1-4H;1-2H.
What are the key properties of 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 862.11 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(trifluoromethyl)pyridine;5-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158801478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).