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

C18H19BF3NO2 — CID 164681256

IUPAC2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccccc2-c2cc(C(F)(F)F)ccn2)OC1(C)C
InChIInChI=1S/C18H19BF3NO2/c1-16(2)17(3,4)25-19(24-16)14-8-6-5-7-13(14)15-11-12(9-10-23-15)18(20,21)22/h5-11H,1-4H3
InChIKeyXINGIIHCRCEFPS-UHFFFAOYSA-N
MW349.16 g/mol
LogP4.07
Rot. Bonds2

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

2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine (PubChem CID 164681256) has the molecular formula C18H19BF3NO2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine
PubChem CID164681256
Molecular FormulaC18H19BF3NO2
Molecular Weight349.16 g/mol
Exact Mass349.15
IUPAC Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccccc2-c2cc(C(F)(F)F)ccn2)OC1(C)C
InChIInChI=1S/C18H19BF3NO2/c1-16(2)17(3,4)25-19(24-16)14-8-6-5-7-13(14)15-11-12(9-10-23-15)18(20,21)22/h5-11H,1-4H3
InChIKeyXINGIIHCRCEFPS-UHFFFAOYSA-N
XLogP4.07
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 54.07
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

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CID 5282443
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CID 4761
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CID 5284472
5-Phenyl-2-propylpyridine
CID 529355
5-(1-Methyl-pyrrolidin-2-yl)-2-phenethyl-pyridine
CID 11644688
2-Methyl-5-phenylpyridine
CID 76744
Lopac-P-6902
CID 667440
2-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
CID 688585
3-Methyl-2-phenylpyridine
CID 66302
N,N-dimethyl-2-[3-(pyridin-2-ylmethyl)-1H-inden-2-yl]ethanamine
CID 10880435
5-Methyl-2-phenylpyridine
CID 47467
4-Methyl-2-phenylpyridine
CID 77026

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine (CID 164681256) is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine is CC1(C)OB(c2ccccc2-c2cc(C(F)(F)F)ccn2)OC1(C)C.
What is the InChIKey of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine?
The InChIKey is XINGIIHCRCEFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF3NO2/c1-16(2)17(3,4)25-19(24-16)14-8-6-5-7-13(14)15-11-12(9-10-23-15)18(20,21)22/h5-11H,1-4H3.
What are the key properties of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine?
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine has a molecular weight of 349.16 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 164681256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).