4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine

C12H7BClF3N2O3 — CID 162617849

IUPAC4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine
SMILESOB1OCc2ccc(Oc3ncc(C(F)(F)F)c(Cl)n3)cc21
InChIInChI=1S/C12H7BClF3N2O3/c14-10-8(12(15,16)17)4-18-11(19-10)22-7-2-1-6-5-21-13(20)9(6)3-7/h1-4,20H,5H2
InChIKeyDZNOXLGYAWGVAR-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.16
Rot. Bonds2

About 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine

4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine (PubChem CID 162617849) has the molecular formula C12H7BClF3N2O3 and a molecular weight of 330.46 g/mol. Its IUPAC name is 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine
PubChem CID162617849
Molecular FormulaC12H7BClF3N2O3
Molecular Weight330.46 g/mol
Exact Mass330.02
IUPAC Name4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine
SMILESOB1OCc2ccc(Oc3ncc(C(F)(F)F)c(Cl)n3)cc21
InChIInChI=1S/C12H7BClF3N2O3/c14-10-8(12(15,16)17)4-18-11(19-10)22-7-2-1-6-5-21-13(20)9(6)3-7/h1-4,20H,5H2
InChIKeyDZNOXLGYAWGVAR-UHFFFAOYSA-N
XLogP2.16
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine
CID 143895389
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-methyl-1,3-thiazole
CID 143895381
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol
CID 122178901
5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde
CID 170992544
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-(trifluoromethyl)quinoline
CID 157109365
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole
CID 70897480
3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine
CID 140829444
6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
CID 142601990
2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 122178913
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 50939696

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine (CID 162617849) is 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine is OB1OCc2ccc(Oc3ncc(C(F)(F)F)c(Cl)n3)cc21.
What is the InChIKey of 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine?
The InChIKey is DZNOXLGYAWGVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BClF3N2O3/c14-10-8(12(15,16)17)4-18-11(19-10)22-7-2-1-6-5-21-13(20)9(6)3-7/h1-4,20H,5H2.
What are the key properties of 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine?
4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine has a molecular weight of 330.46 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 162617849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).