3-chloro-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline

• ChemBase ID: 277068
• Molecular Formular: C8H7ClF3NS
• Molecular Mass: 241.6610896
• Monoisotopic Mass: 240.99398257
• SMILES: c1(SCC(F)(F)F)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1SCC(F)(F)F)Cl
• InChI: InChI=1S/C8H7ClF3NS/c9-5-2-1-3-6(13)7(5)14-4-8(10,11)12/h1-3H,4,13H2
• InChIKey: XYPXWWIPKRAPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
• IUPAC Traditional name: 3-chloro-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
• Synonyms: 3-chloro-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11636626
• PubChem SID: 164332978
• PubChem CID: 43304977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0532057
• LogD (pH = 7.4): 3.053629
• Log P: 3.0536344
• Molar Refractivity: 53.6722 cm^3
• Polarizability: 19.49716 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.277

Product Information

• Purity: 95%