6228-1161 Screening compound: 1-AZEPANYL{4-[(2,2,2-TRIFLUOROETHOXY)METHYL]PHENYL}METHANONE

6228-1161 Screening compound: 1-AZEPANYL{4-[(2,2,2-TRIFLUOROETHOXY)METHYL]PHENYL}METHANONE
6228-1161 Screening compound: 1-AZEPANYL{4-[(2,2,2-TRIFLUOROETHOXY)METHYL]PHENYL}METHANONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 6228-1161
1-AZEPANYL{4-[(2,2,2-TRIFLUOROETHOXY)METHYL]PHENYL}METHANONE

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

6228-1161

Molecular Formula

C16H20F3NO2 (C16 H20 F3 NO2)

Compound Name

1-AZEPANYL{4-[(2,2,2-TRIFLUOROETHOXY)METHYL]PHENYL}METHANONE

IUPAC name

1-{4-[(222-trifluoroethoxy)methyl]benzoyl}azepane

SMILES

O=C(c1ccc(COCC(F)(F)F)cc1)N1CCCCCC1

InChI

InChI=1S/C16H20F3NO2/c17-16(18,19)12-22-11-13-5-7-14(8-6-13)15(21)20-9-3-1-2-4-10-20/h5-8H,1-4,9-12H2

InChI Key

CTFUPTFEBALOJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711347

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.34

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.230

Distribution Coefficient, logD

3.230

Water Solubility, LogSw

-3.23

Polar Surface Area

25.652

Acid Dissociation Constant (pKa)

27.41

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.25

6228-1161 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6228-1161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6228-1161?
Check Price and Availability of 6228-1161, 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 6228-1161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6228-1161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6228-1161
  • 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 6228-1161 available by request