{[5-(4-fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine

• ChemBase ID: 263286
• Molecular Formular: C14H16FNS
• Molecular Mass: 249.3469432
• Monoisotopic Mass: 249.09874874
• SMILES: c1(sc(cc1)CNC(C)C)c1ccc(cc1)F
• Canonical SMILES: CC(NCc1ccc(s1)c1ccc(cc1)F)C
• InChI: InChI=1S/C14H16FNS/c1-10(2)16-9-13-7-8-14(17-13)11-3-5-12(15)6-4-11/h3-8,10,16H,9H2,1-2H3
• InChIKey: BJTSVIXOWFBJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine
• IUPAC Traditional name: {[5-(4-fluorophenyl)thiophen-2-yl]methyl}(isopropyl)amine
• Synonyms: {[5-(4-fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine

Database IDs

• MDL Number: MFCD11629473
• PubChem SID: 164319196
• PubChem CID: 43214096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82731116
• LogD (pH = 7.4): 1.8991435
• Log P: 4.0044923
• Molar Refractivity: 70.5 cm^3
• Polarizability: 28.478737 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.243

Product Information

• Purity: 95%