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10-[3-(1-Methyl-4-piperazinyl)-2-methylpropyl]-2-trifluoromethylphenothiazine, dihydrochloride

PubChem CID
6431830
Structure
10-[3-(1-Methyl-4-piperazinyl)-2-methylpropyl]-2-trifluoromethylphenothiazine, dihydrochloride_small.png
10-[3-(1-Methyl-4-piperazinyl)-2-methylpropyl]-2-trifluoromethylphenothiazine, dihydrochloride_3D_Structure.png
Molecular Formula
Synonyms
10-[3-(1-Methyl-4-piperazinyl)-2-methylpropyl]-2-trifluoromethylphenothiazine, dihydrochloride
Molecular Weight
494.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
10-[3-(1-Methyl-4-piperazinyl)-2-methylpropyl]-2-trifluoromethylphenothiazine, dihydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;dihydrochloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C22H26F3N3S.2ClH/c1-16(14-27-11-9-26(2)10-12-27)15-28-18-5-3-4-6-20(18)29-21-8-7-17(13-19(21)28)22(23,24)25;;/h3-8,13,16H,9-12,14-15H2,1-2H3;2*1H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

HHRQBZCLMFRYSK-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(CN1CCN(CC1)C)CN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H28Cl2F3N3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
494.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
493.1333090 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
493.1333090 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
538
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Classification

5.1 PFAS and Fluorinated Organic Compounds in PubChem

6 Information Sources

CONTENTS