R095-0009 Screening compound: 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile

R095-0009 Screening compound: 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile
R095-0009 Screening compound: 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound R095-0009
4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

R095-0009

Molecular Formula

C10H6F3NO (C10 H6 F3 NO)

Compound Name

4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile

IUPAC name

444-trifluoro-3-oxo-2-phenylbutanenitrile

SMILES

N#CC(C(C(F)(F)F)=O)c1ccccc1

InChI

InChI=1S/C10H6F3NO/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-5,8H/t8-/m1/s1

InChI Key

BLFCSOQPFPFQHF-MRVPVSSYSA-N

MDL Number (MFCD)

MFCD00077582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

213.16

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

2.187

Distribution Coefficient, logD

2.080

Water Solubility, LogSw

-2.44

Polar Surface Area

31.033

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

-8.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

R095-0009 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with R095-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound R095-0009?
Check Price and Availability of R095-0009, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of R095-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for R095-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for R095-0009
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of R095-0009 available by request