4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

C13H17BF3NO3 — CID 156750254

IUPAC4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCOc1cc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)8-7-18-10(13(15,16)17)6-9(8)19-5/h6-7H,1-5H3
InChIKeyLZMRBACXWJRIKY-UHFFFAOYSA-N
MW303.09 g/mol
LogP2.41
Rot. Bonds2

About 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 156750254) has the molecular formula C13H17BF3NO3 and a molecular weight of 303.09 g/mol. Its IUPAC name is 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
PubChem CID156750254
Molecular FormulaC13H17BF3NO3
Molecular Weight303.09 g/mol
Exact Mass303.13
IUPAC Name4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCOc1cc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)8-7-18-10(13(15,16)17)6-9(8)19-5/h6-7H,1-5H3
InChIKeyLZMRBACXWJRIKY-UHFFFAOYSA-N
XLogP2.41
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 172644510
5-iodo-4-methoxy-2-(trifluoromethyl)pyridine
CID 121228606
5-[2-fluoro-5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
CID 167503644
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746
[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 130116089
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 71302686
2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71238282
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53216799
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 142421221
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 156699302

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (CID 156750254) is 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is COc1cc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is LZMRBACXWJRIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)8-7-18-10(13(15,16)17)6-9(8)19-5/h6-7H,1-5H3.
What are the key properties of 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 303.09 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 156750254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).