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

C19H19BF3NO3 — CID 90399283

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3ccc(C(F)(F)F)cn3)cc2)OC1(C)C
InChIInChI=1S/C19H19BF3NO3/c1-17(2)18(3,4)27-20(26-17)14-8-5-12(6-9-14)16(25)15-10-7-13(11-24-15)19(21,22)23/h5-11H,1-4H3
InChIKeyUZURRQTUJFKAPY-UHFFFAOYSA-N
MW377.17 g/mol
LogP3.63
Rot. Bonds3

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

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 90399283) has the molecular formula C19H19BF3NO3 and a molecular weight of 377.17 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID90399283
Molecular FormulaC19H19BF3NO3
Molecular Weight377.17 g/mol
Exact Mass377.14
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)c3ccc(C(F)(F)F)cn3)cc2)OC1(C)C
InChIInChI=1S/C19H19BF3NO3/c1-17(2)18(3,4)27-20(26-17)14-8-5-12(6-9-14)16(25)15-10-7-13(11-24-15)19(21,22)23/h5-11H,1-4H3
InChIKeyUZURRQTUJFKAPY-UHFFFAOYSA-N
XLogP3.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 53.63
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 [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 90399283) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is CC1(C)OB(c2ccc(C(=O)c3ccc(C(F)(F)F)cn3)cc2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is UZURRQTUJFKAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF3NO3/c1-17(2)18(3,4)27-20(26-17)14-8-5-12(6-9-14)16(25)15-10-7-13(11-24-15)19(21,22)23/h5-11H,1-4H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 377.17 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 90399283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).