CAS 83016-35-7|SK & F 7171A, HCl|10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride|10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethy...

General Information

Structure

Molecular Formula

C₂₂H₂₇Cl₃F₃N₃S

Molecular Mass

528.8890896

Exact Mass

527.09433658

Charge

InChI

InChI=1S/C22H25ClF3N3S.2ClH/c23-8-11-28-14-12-27(13-15-28)9-3-10-29-18-4-1-2-5-20(18)30-21-7-6-17(16-19(21)29)22(24,25)26;;/h1-2,4-7,16H,3,8-15H2;2*1H

InChIKey

OAWAULFIPAZCMH-UHFFFAOYSA-N

Canonic Smiles

ClCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl

Isomeric Smiles

Cl.Cl.FC(F)(F)c1cc2c(Sc3c(cccc3)N2CCCN2CCN(CCCl)CC2)cc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.2618337

LogD (pH = 7.4)

4.9259953

Log P

5.3204136

Molar Refractivity

120.318596

Polarizability

45.050457

Polar Surface Area

9.72

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

SK & F 7171A, HClFLUPHENAZINE-N-2-CHLOROETHANE HYDROCHLORIDEFLUPHENAZINE N-MUSTARD((2-Chloroethyl)-4-[3-(2-trifluoromethyl-10-phenothiazinyl)propylpiperazine

IUPAC name

10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride

IUPAC Traditional name

10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)phenothiazine dihydrochloride

Names and Identifiers

Registration numbers

CAS Number

83016-35-7

PubChem CID

16760422

PubChem SID

162090736