2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]aniline

• ChemBase ID: 254113
• Molecular Formular: C8H7ClF3NS
• Molecular Mass: 241.6610896
• Monoisotopic Mass: 240.99398257
• SMILES: C(C(Sc1c(N)cccc1)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)Sc1ccccc1N
• InChI: InChI=1S/C8H7ClF3NS/c9-7(8(10,11)12)14-6-4-2-1-3-5(6)13/h1-4,7H,13H2
• InChIKey: JJAPPZLXGFYTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]aniline
• Synonyms: 2-[(1-chloro-2,2,2-trifluoroethyl)thio]aniline

Database IDs

• MDL Number: MFCD09802064
• PubChem SID: 164310023
• PubChem CID: 42941685

CALCULATED PROPERTIES

• Acid pKa: 18.275806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3289995
• LogD (pH = 7.4): 3.32995
• Log P: 3.3299623
• Molar Refractivity: 53.2893 cm^3
• Polarizability: 19.450983 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.215

Product Information

• Purity: 95%