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

C21H21BF4O5S — CID 146925541

IUPAC(4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone
SMILESCC1(C)OB(c2cc(CS(=O)(=O)C(F)(F)F)ccc2C(=O)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C21H21BF4O5S/c1-19(2)20(3,4)31-22(30-19)17-11-13(12-32(28,29)21(24,25)26)5-10-16(17)18(27)14-6-8-15(23)9-7-14/h5-11H,12H2,1-4H3
InChIKeyADZUZBYEZLPRDZ-UHFFFAOYSA-N
MW472.27 g/mol
LogP3.79
Rot. Bonds5

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

(4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone (PubChem CID 146925541) has the molecular formula C21H21BF4O5S and a molecular weight of 472.27 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone
PubChem CID146925541
Molecular FormulaC21H21BF4O5S
Molecular Weight472.27 g/mol
Exact Mass472.11
IUPAC Name(4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone
SMILESCC1(C)OB(c2cc(CS(=O)(=O)C(F)(F)F)ccc2C(=O)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C21H21BF4O5S/c1-19(2)20(3,4)31-22(30-19)17-11-13(12-32(28,29)21(24,25)26)5-10-16(17)18(27)14-6-8-15(23)9-7-14/h5-11H,12H2,1-4H3
InChIKeyADZUZBYEZLPRDZ-UHFFFAOYSA-N
XLogP3.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone (CID 146925541) is (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone is CC1(C)OB(c2cc(CS(=O)(=O)C(F)(F)F)ccc2C(=O)c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone?
The InChIKey is ADZUZBYEZLPRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BF4O5S/c1-19(2)20(3,4)31-22(30-19)17-11-13(12-32(28,29)21(24,25)26)5-10-16(17)18(27)14-6-8-15(23)9-7-14/h5-11H,12H2,1-4H3.
What are the key properties of (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone?
(4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone has a molecular weight of 472.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 146925541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).