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

C23H24BF4NO3 — CID 145262665

IUPAC(3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCC1(C)OB(c2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C23H24BF4NO3/c1-21(2)22(3,4)32-24(31-21)19-10-9-16(11-18(19)23(26,27)28)14-5-7-15(8-6-14)20(30)29-12-17(25)13-29/h5-11,17H,12-13H2,1-4H3
InChIKeyBQBZNIRHDCRXHO-UHFFFAOYSA-N
MW449.25 g/mol
LogP4.47
Rot. Bonds3

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

(3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 145262665) has the molecular formula C23H24BF4NO3 and a molecular weight of 449.25 g/mol. Its IUPAC name is (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name(3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID145262665
Molecular FormulaC23H24BF4NO3
Molecular Weight449.25 g/mol
Exact Mass449.18
IUPAC Name(3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCC1(C)OB(c2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C23H24BF4NO3/c1-21(2)22(3,4)32-24(31-21)19-10-9-16(11-18(19)23(26,27)28)14-5-7-15(8-6-14)20(30)29-12-17(25)13-29/h5-11,17H,12-13H2,1-4H3
InChIKeyBQBZNIRHDCRXHO-UHFFFAOYSA-N
XLogP4.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 54.47
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 (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone (CID 145262665) is (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone is CC1(C)OB(c2ccc(-c3ccc(C(=O)N4CC(F)C4)cc3)cc2C(F)(F)F)OC1(C)C.
What is the InChIKey of (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is BQBZNIRHDCRXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BF4NO3/c1-21(2)22(3,4)32-24(31-21)19-10-9-16(11-18(19)23(26,27)28)14-5-7-15(8-6-14)20(30)29-12-17(25)13-29/h5-11,17H,12-13H2,1-4H3.
What are the key properties of (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone?
(3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 449.25 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-1-yl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 145262665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).