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

C20H21BF2O4 — CID 155572073

IUPAC1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(F)cc2F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H21BF2O4/c1-12(24)13-6-8-17(25-18-9-7-14(22)11-16(18)23)15(10-13)21-26-19(2,3)20(4,5)27-21/h6-11H,1-5H3
InChIKeyBPPJHDNPYAHHTE-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.26
Rot. Bonds4

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

1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 155572073) has the molecular formula C20H21BF2O4 and a molecular weight of 374.19 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID155572073
Molecular FormulaC20H21BF2O4
Molecular Weight374.19 g/mol
Exact Mass374.15
IUPAC Name1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(F)cc2F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H21BF2O4/c1-12(24)13-6-8-17(25-18-9-7-14(22)11-16(18)23)15(10-13)21-26-19(2,3)20(4,5)27-21/h6-11H,1-5H3
InChIKeyBPPJHDNPYAHHTE-UHFFFAOYSA-N
XLogP4.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-difluorophenoxy)-3-methylphenyl]ethanone
CID 155458337
2-(4-acetyl-2-fluorophenoxy)-5-fluorobenzoic acid
CID 115298221
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 142346630
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
1-(3-fluoro-4-quinolin-8-yloxyphenyl)ethanone
CID 28825225
1-[4-(4-bromo-2-methylphenoxy)-3-fluorophenyl]ethanone
CID 63532817
1-[4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]ethanone
CID 28602673
2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155639911
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
2-[5-fluoro-2-(3-phenylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249391
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 155572073) is 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(F)cc2F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is BPPJHDNPYAHHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF2O4/c1-12(24)13-6-8-17(25-18-9-7-14(22)11-16(18)23)15(10-13)21-26-19(2,3)20(4,5)27-21/h6-11H,1-5H3.
What are the key properties of 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 374.19 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 155572073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).