2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)ethan-1-amine

• ChemBase ID: 97919
• Molecular Formular: C10H12F3NS
• Molecular Mass: 235.2691896
• Monoisotopic Mass: 235.06425505
• SMILES: S(Cc1cc(ccc1)C(F)(F)F)CCN
• Canonical SMILES: NCCSCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H12F3NS/c11-10(12,13)9-3-1-2-8(6-9)7-15-5-4-14/h1-3,6H,4-5,7,14H2
• InChIKey: OJIUFLQIZHYNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)ethan-1-amine
• IUPAC Traditional name: 2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)ethanamine
• Synonyms: 2-[3-(Trifluoromethyl)benzylthio]ethylamine 90+%

Database IDs

• MDL Number: MFCD01764908
• PubChem SID: 162084408
• PubChem CID: 2777475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33962932
• LogD (pH = 7.4): 0.42967165
• Log P: 2.665454
• Molar Refractivity: 57.6802 cm^3
• Polarizability: 21.46954 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C/0.7mm

Safety Information

• Storage Warning: Irritant