4-(butan-2-ylsulfanyl)-2-(trifluoromethyl)aniline

• ChemBase ID: 266721
• Molecular Formular: C11H14F3NS
• Molecular Mass: 249.2957696
• Monoisotopic Mass: 249.07990511
• SMILES: c1(C(F)(F)F)c(ccc(c1)SC(CC)C)N
• Canonical SMILES: CCC(Sc1ccc(c(c1)C(F)(F)F)N)C
• InChI: InChI=1S/C11H14F3NS/c1-3-7(2)16-8-4-5-10(15)9(6-8)11(12,13)14/h4-7H,3,15H2,1-2H3
• InChIKey: AOEHQUVZVOVLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-ylsulfanyl)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(sec-butylsulfanyl)-2-(trifluoromethyl)aniline
• Synonyms: 4-(butan-2-ylsulfanyl)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD11136074
• PubChem SID: 164322631
• PubChem CID: 43188415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.738277
• LogD (pH = 7.4): 3.7387292
• Log P: 3.738735
• Molar Refractivity: 63.2808 cm^3
• Polarizability: 22.913307 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.243

Product Information

• Purity: 95%