CAS 1150561-55-9|4-fluoro-3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile|5-Cyano-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anisole|5-Cyano-2-fluoro-3-methoxybenzeneboron...

General Information

Structure

Molecular Formula

C₁₄H₁₇BFNO₃

Molecular Mass

277.0990832

Exact Mass

277.12855203

Charge

InChI

InChI=1S/C14H17BFNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(18-5)12(10)16/h6-7H,1-5H3

InChIKey

MDLUJXDPEWBRKS-UHFFFAOYSA-N

Canonic Smiles

COc1cc(C#N)cc(c1F)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

O1C(C(OB1c1cc(cc(c1F)OC)C#N)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.6022

LogD (pH = 7.4)

3.6022

Log P

3.6022

Molar Refractivity

68.1143

Polarizability

28.035908

Polar Surface Area

51.48

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-fluoro-3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Synonyms

5-Cyano-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anisole5-Cyano-2-fluoro-3-methoxybenzeneboronic acid, pinacol ester 95%4-Fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile4-Fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

IUPAC Traditional name

4-fluoro-3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID