2-[(4-Aminophenyl)thio]-5-(trifluoromethyl)pyridine|4-{[5-(Trifluoromethyl)pyridin-2-yl]thio}aniline|4-Aminophenyl 5-(trifluoromethyl)pyridin-2-yl sulphide|4-{[5-(trifluoromethyl)pyridin-2-yl]sulfan...

General Information

Structure

Molecular Formula

C₁₂H₉F₃N₂S

Molecular Mass

270.2734696

Exact Mass

270.04385396

Charge

InChI

InChI=1S/C12H9F3N2S/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2

InChIKey

FIAOUPJCAYAKHY-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1)Sc1ccc(cn1)C(F)(F)F

Isomeric Smiles

C(c1cnc(Sc2ccc(N)cc2)cc1)(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.583507

LogD (pH = 7.4)

3.5876498

Log P

3.587703

Molar Refractivity

67.5728

Polarizability

24.259995

Polar Surface Area

38.91

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Aminophenyl 5-(trifluoromethyl)pyridin-2-yl sulphide2-[(4-Aminophenyl)thio]-5-(trifluoromethyl)pyridine4-{[5-(Trifluoromethyl)pyridin-2-yl]thio}aniline4-{[5-(Trifluoromethyl)-2-pyridinyl]-sulfanyl}aniline4-{[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}aniline

IUPAC Traditional name

4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline

IUPAC name

4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline

Names and Identifiers

Registration numbers

PubChem CID

28401585

PubChem SID

162056146

MDL Number

MFCD11132350