3-chloro-4-fluoro-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 61961
• Molecular Formular: C11H9ClFNS
• Molecular Mass: 241.7122632
• Monoisotopic Mass: 241.01282619
• SMILES: c1(cc(NCc2sccc2)ccc1F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)NCc1cccs1
• InChI: InChI=1S/C11H9ClFNS/c12-10-6-8(3-4-11(10)13)14-7-9-2-1-5-15-9/h1-6,14H,7H2
• InChIKey: DZGFKJQWAKAQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 3-chloro-4-fluoro-N-(thiophen-2-ylmethyl)aniline
• Synonyms: (3-Chloro-4-fluoro-phenyl)-thiophen-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD04475127
• PubChem SID: 162027700
• PubChem CID: 964503

CALCULATED PROPERTIES

• Log P: 3.830125
• Molar Refractivity: 62.7755 cm^3
• Polarizability: 23.15371 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.964384
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8276315
• LogD (pH = 7.4): 3.8300936

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false