3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine

• ChemBase ID: 248002
• Molecular Formular: C15H12F3NOS
• Molecular Mass: 311.3220896
• Monoisotopic Mass: 311.05916967
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(cc1)C(F)(F)F)CCC2
• InChI: InChI=1S/C15H12F3NOS/c16-15(17,18)9-6-4-8(5-7-9)13(20)12-10-2-1-3-11(10)21-14(12)19/h4-7H,1-3,19H2
• InChIKey: AJFYMPPLANPKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• Synonyms: 3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine

Database IDs

• PubChem SID: 164303912
• PubChem CID: 66603519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2180843
• LogD (pH = 7.4): 5.2180843
• Log P: 5.2180843
• Molar Refractivity: 76.3926 cm^3
• Polarizability: 27.536108 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 4.909

Product Information

• Purity: 95%