C097-0171 Screening compound: 3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(3-fluoro-4-methylphenyl)urea

C097-0171 Screening compound: 3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(3-fluoro-4-methylphenyl)urea
C097-0171 Screening compound: 3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(3-fluoro-4-methylphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0171
3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(3-fluoro-4-methylphenyl)urea

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

C097-0171

Molecular Formula

C16H11ClF4N2O3 (C16 H11 ClF4 N2 O3)

Compound Name

3-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(3-fluoro-4-methylphenyl)urea

IUPAC name

3-[5-chloro-2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]-1-(3-fluoro-4-methylphenyl)urea

SMILES

Cc(ccc(NC(NC1(C(F)(F)F)Oc(cc(cc2)Cl)c2O1)=O)c1)c1F

InChI

InChI=1S/C16H11ClF4N2O3/c1-8-2-4-10(7-11(8)18)22-14(24)23-16(15(19,20)21)25-12-5-3-9(17)6-13(12)26-16/h2-7H,1H3,(H2,22,23,24)/t16-/m0/s1

InChI Key

NGUPWDNGESVEDG-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03620785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.72

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.423

Distribution Coefficient, logD

3.982

Water Solubility, LogSw

-5.95

Polar Surface Area

47.633

Acid Dissociation Constant (pKa)

5.98

Base Dissociation Constant (pKb)

-1.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.80

References: we are preparing a list of scientific research reports with C097-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0171?
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What is the minimum amount of C097-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0171
  • 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 C097-0171 available by request