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

C25H25BF3NO2 — CID 140838577

IUPAC4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine
SMILESCc1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25BF3NO2/c1-16-13-22(30-15-21(16)18-7-6-8-19(14-18)25(27,28)29)17-9-11-20(12-10-17)26-31-23(2,3)24(4,5)32-26/h6-15H,1-5H3
InChIKeyCDMHQFCZCKDJHS-UHFFFAOYSA-N
MW439.29 g/mol
LogP6.04
Rot. Bonds3

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

4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine (PubChem CID 140838577) has the molecular formula C25H25BF3NO2 and a molecular weight of 439.29 g/mol. Its IUPAC name is 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine
PubChem CID140838577
Molecular FormulaC25H25BF3NO2
Molecular Weight439.29 g/mol
Exact Mass439.19
IUPAC Name4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine
SMILESCc1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25BF3NO2/c1-16-13-22(30-15-21(16)18-7-6-8-19(14-18)25(27,28)29)17-9-11-20(12-10-17)26-31-23(2,3)24(4,5)32-26/h6-15H,1-5H3
InChIKeyCDMHQFCZCKDJHS-UHFFFAOYSA-N
XLogP6.04
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.29
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine (CID 140838577) is 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine is Cc1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ncc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine?
The InChIKey is CDMHQFCZCKDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BF3NO2/c1-16-13-22(30-15-21(16)18-7-6-8-19(14-18)25(27,28)29)17-9-11-20(12-10-17)26-31-23(2,3)24(4,5)32-26/h6-15H,1-5H3.
What are the key properties of 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine?
4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine has a molecular weight of 439.29 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 140838577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).