2-(4-fluoro-2-methylphenyl)ethan-1-amine

• ChemBase ID: 236542
• Molecular Formular: C9H12FN
• Molecular Mass: 153.1966832
• Monoisotopic Mass: 153.09537761
• SMILES: c1(c(ccc(c1)F)CCN)C
• Canonical SMILES: NCCc1ccc(cc1C)F
• InChI: InChI=1S/C9H12FN/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4-5,11H2,1H3
• InChIKey: BUUVJVBLJJWZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-2-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluoro-2-methylphenyl)ethanamine
• Synonyms: 2-(4-fluoro-2-methylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449245
• PubChem SID: 164292452
• PubChem CID: 54775774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.96699107
• LogD (pH = 7.4): -0.27545267
• Log P: 2.0437987
• Molar Refractivity: 44.544 cm^3
• Polarizability: 16.870916 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%