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

C15H21BF3NO3 — CID 53217169

IUPAC2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
SMILESCC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H21BF3NO3/c1-9(2)21-12-8-10(7-11(20-12)15(17,18)19)16-22-13(3,4)14(5,6)23-16/h7-9H,1-6H3
InChIKeySEXJALCIYCYKAV-UHFFFAOYSA-N
MW331.14 g/mol
LogP3.19
Rot. Bonds3

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

2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (PubChem CID 53217169) has the molecular formula C15H21BF3NO3 and a molecular weight of 331.14 g/mol. Its IUPAC name is 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
PubChem CID53217169
Molecular FormulaC15H21BF3NO3
Molecular Weight331.14 g/mol
Exact Mass331.16
IUPAC Name2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
SMILESCC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H21BF3NO3/c1-9(2)21-12-8-10(7-11(20-12)15(17,18)19)16-22-13(3,4)14(5,6)23-16/h7-9H,1-6H3
InChIKeySEXJALCIYCYKAV-UHFFFAOYSA-N
XLogP3.19
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 53.19
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

2-[3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890991
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
ethane;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;2-methyl-6-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162120938
2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 168984059
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine;phenylboronic acid;2-phenylmethoxyacetic acid
CID 159210086
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
CID 147462562
3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine
CID 58042355
CID 174064096
CID 174064096
2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol
CID 162688204
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 131431874
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (CID 53217169) is 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is CC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The InChIKey is SEXJALCIYCYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF3NO3/c1-9(2)21-12-8-10(7-11(20-12)15(17,18)19)16-22-13(3,4)14(5,6)23-16/h7-9H,1-6H3.
What are the key properties of 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine has a molecular weight of 331.14 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 53217169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).