3454-1872 Screening compound: 6-nitro-N-[2-(trifluoromethyl)phenyl]spiro[1,3-benzodiazole-2,1'-cyclohexan]-7-amine

3454-1872 Screening compound: 6-nitro-N-[2-(trifluoromethyl)phenyl]spiro[1,3-benzodiazole-2,1'-cyclohexan]-7-amine
3454-1872 Screening compound: 6-nitro-N-[2-(trifluoromethyl)phenyl]spiro[1,3-benzodiazole-2,1'-cyclohexan]-7-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 3454-1872
6-nitro-N-[2-(trifluoromethyl)phenyl]spiro[1,3-benzodiazole-2,1'-cyclohexan]-7-amine

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

3454-1872

Molecular Formula

C19H17F3N4O2 (C19 H17 F3 N4 O2)

Compound Name

6-nitro-N-[2-(trifluoromethyl)phenyl]spiro[1,3-benzodiazole-2,1'-cyclohexan]-7-amine

IUPAC name

6-nitro-N-[2-(trifluoromethyl)phenyl]spiro[13-benzodiazole-21'-cyclohexan]-7-amine

SMILES

[O-][N+](C(C=CC1=NC2(CCCCC2)N=C11)=C1Nc1c(C(F)(F)F)cccc1)=O

InChI

InChI=1S/C19H17F3N4O2/c20-19(21,22)12-6-2-3-7-13(12)23-17-15(26(27)28)9-8-14-16(17)25-18(24-14)10-4-1-5-11-18/h2-3,6-9,23H,1,4-5,10-11H2

InChI Key

QFKXSPITGLNEEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02031437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.713

Distribution Coefficient, logD

4.713

Water Solubility, LogSw

-4.68

Polar Surface Area

57.792

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

-5.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

3454-1872 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 3454-1872 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3454-1872?
Check Price and Availability of 3454-1872, 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 3454-1872 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3454-1872
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3454-1872
  • 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 3454-1872 available by request