N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide

C20H23BFNO3 — CID 135024728

IUPACN-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide
SMILESCC1(C)OB([C@@H](NC(=O)c2ccccc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C20H23BFNO3/c1-19(2)20(3,4)26-21(25-19)17(14-10-12-16(22)13-11-14)23-18(24)15-8-6-5-7-9-15/h5-13,17H,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyWDBQWDADZSJSEJ-KRWDZBQOSA-N
MW355.22 g/mol
LogP3.93
Rot. Bonds4

About N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide

N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide (PubChem CID 135024728) has the molecular formula C20H23BFNO3 and a molecular weight of 355.22 g/mol. Its IUPAC name is N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide
PubChem CID135024728
Molecular FormulaC20H23BFNO3
Molecular Weight355.22 g/mol
Exact Mass355.18
IUPAC NameN-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide
SMILESCC1(C)OB([C@@H](NC(=O)c2ccccc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C20H23BFNO3/c1-19(2)20(3,4)26-21(25-19)17(14-10-12-16(22)13-11-14)23-18(24)15-8-6-5-7-9-15/h5-13,17H,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyWDBQWDADZSJSEJ-KRWDZBQOSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide?
The IUPAC name of N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide (CID 135024728) is N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide?
The canonical SMILES for N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide is CC1(C)OB([C@@H](NC(=O)c2ccccc2)c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide?
The InChIKey is WDBQWDADZSJSEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23BFNO3/c1-19(2)20(3,4)26-21(25-19)17(14-10-12-16(22)13-11-14)23-18(24)15-8-6-5-7-9-15/h5-13,17H,1-4H3,(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide?
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide has a molecular weight of 355.22 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide is sourced from PubChem (CID 135024728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).