4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline

• ChemBase ID: 40764
• Molecular Formular: C14H12F3NS
• Molecular Mass: 283.3119896
• Monoisotopic Mass: 283.06425505
• SMILES: c1(cc(SCc2ccc(N)cc2)ccc1)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)CSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NS/c15-14(16,17)11-2-1-3-13(8-11)19-9-10-4-6-12(18)7-5-10/h1-8H,9,18H2
• InChIKey: AZCRSFJBEAVNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline
• IUPAC Traditional name: 4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline
• Synonyms: 4-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)aniline; 4-3-(Trifluoromethyl)phenylthiomethylaniline; 3-(4-Aminobenzylthio)benzotrifluoride 97%; 4-({[3-(Trifluoromethyl)phenyl]sulfanyl}methyl)-aniline

Database IDs

• CAS Number: 338398-58-6
• MDL Number: MFCD00173208
• PubChem SID: 162045527
• PubChem CID: 2777704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2499657
• LogD (pH = 7.4): 4.270808
• Log P: 4.2710805
• Molar Refractivity: 74.1528 cm^3
• Polarizability: 26.919333 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 71 °C; 68-71°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%