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

• ChemBase ID: 248001
• Molecular Formular: C15H13F2NO2S
• Molecular Mass: 309.3310264
• Monoisotopic Mass: 309.0635061
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)c1c(N)sc2c1CCC2)F
• InChI: InChI=1S/C15H13F2NO2S/c16-15(17)20-9-6-4-8(5-7-9)13(19)12-10-2-1-3-11(10)21-14(12)18/h4-7,15H,1-3,18H2
• InChIKey: HPNIMKFNTSWKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303911
• PubChem CID: 71758358

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1093225
• LogD (pH = 7.4): 5.1093225
• Log P: 5.1093225
• Molar Refractivity: 76.891 cm^3
• Polarizability: 28.458057 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.37

Product Information

• Purity: 95%