3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

C13H17BF3NO3 — CID 172644510

IUPAC3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(C(F)(F)F)nc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)10-8(19-5)6-7-9(18-10)13(15,16)17/h6-7H,1-5H3
InChIKeyJNNORJWSVAMCDM-UHFFFAOYSA-N
MW303.09 g/mol
LogP2.41
Rot. Bonds2

About 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (PubChem CID 172644510) has the molecular formula C13H17BF3NO3 and a molecular weight of 303.09 g/mol. Its IUPAC name is 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
PubChem CID172644510
Molecular FormulaC13H17BF3NO3
Molecular Weight303.09 g/mol
Exact Mass303.13
IUPAC Name3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(C(F)(F)F)nc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)10-8(19-5)6-7-9(18-10)13(15,16)17/h6-7H,1-5H3
InChIKeyJNNORJWSVAMCDM-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

4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45361769
N-(2-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridin-2-amine
CID 170546791
2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987118
4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
CID 175145111
2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023583
2-(6-methoxy-1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166057676
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole
CID 172644354
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
CID 140761254
8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 171532591

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The IUPAC name of 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (CID 172644510) is 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is COc1ccc(C(F)(F)F)nc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The InChIKey is JNNORJWSVAMCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)10-8(19-5)6-7-9(18-10)13(15,16)17/h6-7H,1-5H3.
What are the key properties of 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(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 3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 172644510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).