8011-1638 Screening compound: 3-(3-fluoro-4-methylanilino)-5,5-dimethyl-2-cyclohexen-1-one

8011-1638 Screening compound: 3-(3-fluoro-4-methylanilino)-5,5-dimethyl-2-cyclohexen-1-one
8011-1638 Screening compound: 3-(3-fluoro-4-methylanilino)-5,5-dimethyl-2-cyclohexen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-1638
3-(3-fluoro-4-methylanilino)-5,5-dimethyl-2-cyclohexen-1-one

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

8011-1638

Molecular Formula

C15H18FNO (C15 H18 FNO)

Compound Name

3-(3-fluoro-4-methylanilino)-5,5-dimethyl-2-cyclohexen-1-one

IUPAC name

3-[(3-fluoro-4-methylphenyl)amino]-55-dimethylcyclohex-2-en-1-one

SMILES

CC(C)(C1)CC(Nc2cc(F)c(C)cc2)=CC1=O

InChI

InChI=1S/C15H18FNO/c1-10-4-5-11(7-14(10)16)17-12-6-13(18)9-15(2,3)8-12/h4-7,17H,8-9H2,1-3H3

InChI Key

CFXVEXHKXDYTSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02638044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

247.31

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.658

Distribution Coefficient, logD

3.369

Water Solubility, LogSw

-3.84

Polar Surface Area

23.266

Acid Dissociation Constant (pKa)

7.43

Base Dissociation Constant (pKb)

4.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8011-1638 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS BBB Library (22607 compounds)

Dark Chemical Matter Library (18430 compounds)

Ion Channels Focused Library (26372 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 8011-1638 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-1638?
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What is the minimum amount of 8011-1638 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-1638
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-1638
  • 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 8011-1638 available by request