CAS 1073354-74-1|3-Fluoro-4-(morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester|4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine|3-Fluoro-4-(N-morpholinomethyl)pheny...

General Information

Structure

Molecular Formula

C₁₇H₂₅BFNO₃

Molecular Mass

321.1947032

Exact Mass

321.19115229

Charge

InChI

InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(15(19)11-14)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3

InChIKey

QINFDPZSZHPUSC-UHFFFAOYSA-N

Canonic Smiles

Fc1cc(ccc1CN1CCOCC1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

O1B(c2ccc(c(c2)F)CN2CCOCC2)OC(C1(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.19602

LogD (pH = 7.4)

3.576372

Log P

3.5842

Molar Refractivity

83.5467

Polarizability

34.351074

Polar Surface Area

30.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Fluoro-4-(morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester3-Fluoro-4-(N-morpholinomethyl)phenylboronic acid, pinacol ester3-Fluoro-4-(N-morpholinomethyl)phenylboronic acid, pinacol ester4-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine

IUPAC Traditional name

4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine

IUPAC name

4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine

Names and Identifiers

Registration numbers

MDL Number

MFCD09027076

CAS Number

1073354-74-1

PubChem CID

43811063