3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase ID: 244684
• Molecular Formular: C12H11ClFNS
• Molecular Mass: 255.7388432
• Monoisotopic Mass: 255.02847626
• SMILES: c1(c(ccs1)C)CNc1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)NCc1sccc1C
• InChI: InChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-9-2-3-11(14)10(13)6-9/h2-6,15H,7H2,1H3
• InChIKey: NNZXKZMBCLQZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC Traditional name: 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
• Synonyms: N-(3-chloro-4-fluorophenyl)-N-[(3-methylthien-2-yl)methyl]amine

Database IDs

• MDL Number: MFCD04480369
• PubChem SID: 164300594
• PubChem CID: 961610

CALCULATED PROPERTIES

• Acid pKa: 19.941803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.341107
• LogD (pH = 7.4): 4.343516
• Log P: 4.3435464
• Molar Refractivity: 67.8167 cm^3
• Polarizability: 24.902843 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.448

Product Information

• Purity: 95%