1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone

C20H21BF3NO3 — CID 157069648

IUPAC1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC1(C)OB(c2cccc(C(=O)Cc3ccc(C(F)(F)F)nc3)c2)OC1(C)C
InChIInChI=1S/C20H21BF3NO3/c1-18(2)19(3,4)28-21(27-18)15-7-5-6-14(11-15)16(26)10-13-8-9-17(25-12-13)20(22,23)24/h5-9,11-12H,10H2,1-4H3
InChIKeyACGWBCUOWHNBIO-UHFFFAOYSA-N
MW391.20 g/mol
LogP3.83
Rot. Bonds4

About 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone

1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 157069648) has the molecular formula C20H21BF3NO3 and a molecular weight of 391.20 g/mol. Its IUPAC name is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID157069648
Molecular FormulaC20H21BF3NO3
Molecular Weight391.20 g/mol
Exact Mass391.16
IUPAC Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC1(C)OB(c2cccc(C(=O)Cc3ccc(C(F)(F)F)nc3)c2)OC1(C)C
InChIInChI=1S/C20H21BF3NO3/c1-18(2)19(3,4)28-21(27-18)15-7-5-6-14(11-15)16(26)10-13-8-9-17(25-12-13)20(22,23)24/h5-9,11-12H,10H2,1-4H3
InChIKeyACGWBCUOWHNBIO-UHFFFAOYSA-N
XLogP3.83
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 157069648) is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone is CC1(C)OB(c2cccc(C(=O)Cc3ccc(C(F)(F)F)nc3)c2)OC1(C)C.
What is the InChIKey of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is ACGWBCUOWHNBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF3NO3/c1-18(2)19(3,4)28-21(27-18)15-7-5-6-14(11-15)16(26)10-13-8-9-17(25-12-13)20(22,23)24/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 391.20 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 157069648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).