(5-fluoro-1-benzothiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 259530
• Molecular Formular: C9H9ClFNS
• Molecular Mass: 217.6908632
• Monoisotopic Mass: 217.01282619
• SMILES: s1c(cc2c1ccc(c2)F)CN.Cl
• Canonical SMILES: NCc1cc2c(s1)ccc(c2)F.Cl
• InChI: InChI=1S/C9H8FNS.ClH/c10-7-1-2-9-6(3-7)4-8(5-11)12-9;/h1-4H,5,11H2;1H
• InChIKey: PQGVKSGPPAIUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1-benzothiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-fluoro-1-benzothiophen-2-yl)methanamine hydrochloride
• Synonyms: (5-fluoro-1-benzothiophen-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11858082
• PubChem SID: 164315440
• PubChem CID: 42962700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.59650856
• LogD (pH = 7.4): 0.8401874
• Log P: 2.2501805
• Molar Refractivity: 47.872 cm^3
• Polarizability: 19.504498 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%