CAS 175205-28-4|1-(4-isobutylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one|1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one|1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluo...

General Information

Structure

Molecular Formula

C₂₀H₁₉F₃O

Molecular Mass

332.3594696

Exact Mass

332.13879989

Charge

InChI

InChI=1S/C20H19F3O/c1-14(2)13-16-3-8-17(9-4-16)19(24)12-7-15-5-10-18(11-6-15)20(21,22)23/h3-12,14H,13H2,1-2H3

InChIKey

NCTTXOGDBHGOMM-UHFFFAOYSA-N

Canonic Smiles

CC(Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(F)(F)F)C

Isomeric Smiles

O=C(c1ccc(cc1)CC(C)C)/C=C/c1ccc(cc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

16.994776

H Acceptors

H Donor

LogD (pH = 5.5)

6.4577518

LogD (pH = 7.4)

6.4577518

Log P

6.4577518

Molar Refractivity

91.6425

Polarizability

33.53955

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(4-isobutylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

IUPAC name

1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

IUPAC Traditional name

1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (2E)-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties