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

C15H20BF2NO2 — CID 172644973

IUPAC4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(C3(C)CC3(F)F)ccn2)OC1(C)C
InChIInChI=1S/C15H20BF2NO2/c1-12(2)13(3,4)21-16(20-12)11-8-10(6-7-19-11)14(5)9-15(14,17)18/h6-8H,9H2,1-5H3
InChIKeyLMUGIUOIPPRIAW-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.68
Rot. Bonds2

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

4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 172644973) has the molecular formula C15H20BF2NO2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID172644973
Molecular FormulaC15H20BF2NO2
Molecular Weight295.14 g/mol
Exact Mass295.16
IUPAC Name4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cc(C3(C)CC3(F)F)ccn2)OC1(C)C
InChIInChI=1S/C15H20BF2NO2/c1-12(2)13(3,4)21-16(20-12)11-8-10(6-7-19-11)14(5)9-15(14,17)18/h6-8H,9H2,1-5H3
InChIKeyLMUGIUOIPPRIAW-UHFFFAOYSA-N
XLogP2.68
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.68
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

4-imidazol-1-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66521512
4-(3-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 164662497
1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]pyridin-2-one
CID 66520930
4-(4-methylpyrazol-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66520846
4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane
CID 154814243
5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 172644821
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123938422
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 51034573
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 172643950
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
CID 170519395

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 172644973) is 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cc(C3(C)CC3(F)F)ccn2)OC1(C)C.
What is the InChIKey of 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LMUGIUOIPPRIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF2NO2/c1-12(2)13(3,4)21-16(20-12)11-8-10(6-7-19-11)14(5)9-15(14,17)18/h6-8H,9H2,1-5H3.
What are the key properties of 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 295.14 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1-methylcyclopropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 172644973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).