1-(3-fluoro-4-methylphenyl)ethan-1-amine

• ChemBase ID: 236780
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1(cc(ccc1C)C(N)C)F
• Canonical SMILES: CC(c1ccc(c(c1)F)C)N
• InChI: InChI=1S/C9H12FN/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5,7H,11H2,1-2H3
• InChIKey: LTXLBDDARARPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-fluoro-4-methylphenyl)ethanamine
• Synonyms: 1-(3-fluoro-4-methylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09041163
• PubChem SID: 164292690
• PubChem CID: 16767776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8262666
• LogD (pH = 7.4): 0.022434752
• Log P: 2.1717126
• Molar Refractivity: 44.2078 cm^3
• Polarizability: 16.946257 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%