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

C13H18BF2NO2 — CID 139026357

IUPAC3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(F)(F)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H18BF2NO2/c1-11(2)12(3,4)19-14(18-11)10-6-9(7-17-8-10)13(5,15)16/h6-8H,1-5H3
InChIKeyPVTPDEJEIVXGAZ-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.49
Rot. Bonds2

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

3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 139026357) has the molecular formula C13H18BF2NO2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID139026357
Molecular FormulaC13H18BF2NO2
Molecular Weight269.10 g/mol
Exact Mass269.14
IUPAC Name3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(F)(F)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H18BF2NO2/c1-11(2)12(3,4)19-14(18-11)10-6-9(7-17-8-10)13(5,15)16/h6-8H,1-5H3
InChIKeyPVTPDEJEIVXGAZ-UHFFFAOYSA-N
XLogP2.49
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.49
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

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
argon;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 159310309
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
CID 177245514
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole
CID 67055971
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
CID 163343031
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
3-(oxetan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174045263
3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,2-oxazole
CID 170992294
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 53216765
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
CID 70913706
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 139026357) is 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(F)(F)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is PVTPDEJEIVXGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF2NO2/c1-11(2)12(3,4)19-14(18-11)10-6-9(7-17-8-10)13(5,15)16/h6-8H,1-5H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 269.10 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 139026357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).