4-fluoro-N-(thiophen-2-ylmethyl)aniline hydrochloride

• ChemBase ID: 260919
• Molecular Formular: C11H11ClFNS
• Molecular Mass: 243.7281432
• Monoisotopic Mass: 243.02847626
• SMILES: s1c(ccc1)CNc1ccc(F)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)NCc1cccs1.Cl
• InChI: InChI=1S/C11H10FNS.ClH/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11;/h1-7,13H,8H2;1H
• InChIKey: ZQEDZDNJYVMSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(thiophen-2-ylmethyl)aniline hydrochloride
• IUPAC Traditional name: 4-fluoro-N-(thiophen-2-ylmethyl)aniline hydrochloride
• Synonyms: 4-fluoro-N-(thiophen-2-ylmethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD12197374
• PubChem SID: 164316829
• PubChem CID: 45791657

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.219764
• LogD (pH = 7.4): 3.2260003
• Log P: 3.2260804
• Molar Refractivity: 57.9707 cm^3
• Polarizability: 21.214115 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%