CAS 1073355-21-1|2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile|2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile|2-Cyano-4-(trifluoromethyl)benzenebor...

General Information

Structure

Molecular Formula

C₁₄H₁₅BF₃NO₂

Molecular Mass

297.0806096

Exact Mass

297.11479379

Charge

InChI

InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-5-10(14(16,17)18)7-9(11)8-19/h5-7H,1-4H3

InChIKey

OINNEFWMBQNRSL-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F

Isomeric Smiles

B1(c2c(cc(cc2)C(F)(F)F)C#N)OC(C)(C)C(O1)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.5982

LogD (pH = 7.4)

4.5982

Log P

4.5982

Molar Refractivity

67.4084

Polarizability

26.916779

Polar Surface Area

42.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

IUPAC Traditional name

2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

Synonyms

2-Cyano-4-(trifluoromethyl)benzeneboronic acid, pinacol ester2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile3-Cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotrifluoride2-CYANO-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties