1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethan-1-amine

• ChemBase ID: 281307
• Molecular Formular: C13H12F3NS
• Molecular Mass: 271.3012896
• Monoisotopic Mass: 271.06425505
• SMILES: s1c(ccc1C(N)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(c1ccc(s1)c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C13H12F3NS/c1-8(17)11-6-7-12(18-11)9-2-4-10(5-3-9)13(14,15)16/h2-8H,17H2,1H3
• InChIKey: LEJCXBQLLXBVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethan-1-amine
• IUPAC Traditional name: 1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethanamine
• Synonyms: 1-{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}ethan-1-amine

Database IDs

• MDL Number: MFCD11207084
• PubChem SID: 180666838
• PubChem CID: 43154243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0183479
• LogD (pH = 7.4): 2.2486956
• Log P: 3.9502506
• Molar Refractivity: 66.7341 cm^3
• Polarizability: 26.089546 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.045

Product Information

• Purity: 95%