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

C16H21BF3NO2 — CID 172644739

IUPAC3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccc(C3CCC3)c(C(F)(F)F)n2)OC1(C)C
InChIInChI=1S/C16H21BF3NO2/c1-14(2)15(3,4)23-17(22-14)12-9-8-11(10-6-5-7-10)13(21-12)16(18,19)20/h8-10H,5-7H2,1-4H3
InChIKeyWSYHESMDMJCPOG-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.67
Rot. Bonds2

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

3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 172644739) has the molecular formula C16H21BF3NO2 and a molecular weight of 327.16 g/mol. Its IUPAC name is 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
PubChem CID172644739
Molecular FormulaC16H21BF3NO2
Molecular Weight327.16 g/mol
Exact Mass327.16
IUPAC Name3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccc(C3CCC3)c(C(F)(F)F)n2)OC1(C)C
InChIInChI=1S/C16H21BF3NO2/c1-14(2)15(3,4)23-17(22-14)12-9-8-11(10-6-5-7-10)13(21-12)16(18,19)20/h8-10H,5-7H2,1-4H3
InChIKeyWSYHESMDMJCPOG-UHFFFAOYSA-N
XLogP3.67
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-6-methyl-2-(trifluoromethyl)pyridine
CID 176999718
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 172643950
4-cyclohexyl-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172645548
2-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172645016
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 68957537
4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one
CID 140809504
1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172644196
2-[4-cyclopropyl-5-fluoro-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644416
2-(4-cyclohexyl-3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150932451
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazole
CID 172644476
2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 99773616
2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
CID 172643989

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (CID 172644739) is 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is CC1(C)OB(c2ccc(C3CCC3)c(C(F)(F)F)n2)OC1(C)C.
What is the InChIKey of 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is WSYHESMDMJCPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3NO2/c1-14(2)15(3,4)23-17(22-14)12-9-8-11(10-6-5-7-10)13(21-12)16(18,19)20/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 327.16 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 172644739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).