2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C15H21BF3NO3 — CID 174100884

IUPAC2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCC(F)(F)COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H21BF3NO3/c1-6-15(18,19)9-21-12-11(17)7-10(8-20-12)16-22-13(2,3)14(4,5)23-16/h7-8H,6,9H2,1-5H3
InChIKeyPHMWSQAEPWAWKL-UHFFFAOYSA-N
MW331.14 g/mol
LogP2.94
Rot. Bonds5

About 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 174100884) has the molecular formula C15H21BF3NO3 and a molecular weight of 331.14 g/mol. Its IUPAC name is 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID174100884
Molecular FormulaC15H21BF3NO3
Molecular Weight331.14 g/mol
Exact Mass331.16
IUPAC Name2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCC(F)(F)COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H21BF3NO3/c1-6-15(18,19)9-21-12-11(17)7-10(8-20-12)16-22-13(2,3)14(4,5)23-16/h7-8H,6,9H2,1-5H3
InChIKeyPHMWSQAEPWAWKL-UHFFFAOYSA-N
XLogP2.94
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 52.94
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-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 153370872
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
2-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155646023
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 130114420
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 53216765
ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 170582114
[2-(2-fluoro-2-methylpropoxy)-5-(4,4,5-trimethyl-5-propyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phosphane
CID 174101839
(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 140794468
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
2-methoxy-3-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 154897683
2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylic acid
CID 68647351

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 174100884) is 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CCC(F)(F)COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is PHMWSQAEPWAWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF3NO3/c1-6-15(18,19)9-21-12-11(17)7-10(8-20-12)16-22-13(2,3)14(4,5)23-16/h7-8H,6,9H2,1-5H3.
What are the key properties of 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 331.14 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 174100884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).