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

• ChemBase ID: 264218
• Molecular Formular: C9H8FNS
• Molecular Mass: 181.2299232
• Monoisotopic Mass: 181.03614848
• SMILES: s1c(cc2c1ccc(c2)F)CN
• Canonical SMILES: NCc1cc2c(s1)ccc(c2)F
• InChI: InChI=1S/C9H8FNS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5,11H2
• InChIKey: VAFHNDAQEIJQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196282
• PubChem SID: 164320128
• PubChem CID: 39869113

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

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%