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

• ChemBase ID: 247997
• Molecular Formular: C14H12FNOS
• Molecular Mass: 261.3145832
• Monoisotopic Mass: 261.06236323
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C14H12FNOS/c15-9-6-4-8(5-7-9)13(17)12-10-2-1-3-11(10)18-14(12)16/h4-7H,1-3,16H2
• InChIKey: OGSMKDODPGCQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303907
• PubChem CID: 25799415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.482938
• LogD (pH = 7.4): 4.482938
• Log P: 4.482938
• Molar Refractivity: 70.6353 cm^3
• Polarizability: 26.08789 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.112

Product Information

• Purity: 95%