2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine

C19H19BF5NO2 — CID 170519395

IUPAC2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccc(C(F)(F)c3cc(C(F)(F)F)ccn3)cc2)OC1(C)C
InChIInChI=1S/C19H19BF5NO2/c1-16(2)17(3,4)28-20(27-16)14-7-5-12(6-8-14)18(21,22)15-11-13(9-10-26-15)19(23,24)25/h5-11H,1-4H3
InChIKeyKCZYYSBORYLYJI-UHFFFAOYSA-N
MW399.17 g/mol
LogP4.54
Rot. Bonds3

About 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine

2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine (PubChem CID 170519395) has the molecular formula C19H19BF5NO2 and a molecular weight of 399.17 g/mol. Its IUPAC name is 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
PubChem CID170519395
Molecular FormulaC19H19BF5NO2
Molecular Weight399.17 g/mol
Exact Mass399.14
IUPAC Name2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccc(C(F)(F)c3cc(C(F)(F)F)ccn3)cc2)OC1(C)C
InChIInChI=1S/C19H19BF5NO2/c1-16(2)17(3,4)28-20(27-16)14-7-5-12(6-8-14)18(21,22)15-11-13(9-10-26-15)19(23,24)25/h5-11H,1-4H3
InChIKeyKCZYYSBORYLYJI-UHFFFAOYSA-N
XLogP4.54
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 54.54
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

CID 174064096
CID 174064096
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 71302196
[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 140866705
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
cyclopropyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(trifluoromethyl)phenyl]methanol
CID 140866718
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 90399283
4,4,5,5-tetramethyl-2-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-1,3,2-dioxaborolane
CID 145112478
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023583
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine (CID 170519395) is 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine is CC1(C)OB(c2ccc(C(F)(F)c3cc(C(F)(F)F)ccn3)cc2)OC1(C)C.
What is the InChIKey of 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
The InChIKey is KCZYYSBORYLYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF5NO2/c1-16(2)17(3,4)28-20(27-16)14-7-5-12(6-8-14)18(21,22)15-11-13(9-10-26-15)19(23,24)25/h5-11H,1-4H3.
What are the key properties of 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine has a molecular weight of 399.17 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 170519395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).